Isocycloseram_CONF22_octanol

Title:	Isocycloseram_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348351
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF22_octanol
Cl	-7.173626	-0.912546	-2.269503
Cl	-5.966104	-0.793553	2.931757
F	-3.517258	3.321952	0.873986
F	-2.106381	3.778477	-0.691179
F	-4.173124	3.443900	-1.173988
F	-7.488751	-1.470482	0.561982
O	-2.539163	1.410441	-1.948758
O	8.644157	-2.172398	-0.372667
O	6.848605	-0.402624	1.983144
O	4.903324	-2.108197	0.252654
N	-1.235166	1.010518	-2.080204
N	5.651215	-0.205230	-0.694951
N	8.194137	-1.907488	0.916318
C	-2.893796	1.546514	-0.570848
C	-1.646984	1.094828	0.198233
C	-0.710419	0.833600	-0.937204
C	-4.139292	0.736605	-0.272165
C	-3.176892	3.041117	-0.385996
C	0.672207	0.388709	-0.779487
C	7.036280	-0.492883	-0.467229
C	-4.442457	0.396333	1.041143
C	-4.985392	0.343553	-1.300958
C	7.633218	-1.661470	-1.244358
C	1.129483	0.010915	0.480341
C	3.284311	-0.500093	-0.413478
C	2.425305	-0.448182	0.688469
C	1.545609	0.332759	-1.864600
C	7.322540	-0.902221	0.977391
C	2.843349	-0.098486	-1.672677
C	4.673730	-1.019625	-0.250975
C	-6.115433	-0.403722	-1.014230
C	-5.574599	-0.348429	1.318627
C	8.892441	-2.585443	1.974203
C	-6.410063	-0.750715	0.291756
C	2.851917	-0.845286	2.070932
C	10.340192	-2.150547	2.124310
H	-1.823312	0.182659	0.769670
H	-1.248842	1.833966	0.895192
H	7.592738	0.426876	-0.665093
H	-3.798537	0.687856	1.860357
H	-4.773137	0.598303	-2.329678
H	6.888487	-2.430405	-1.464241
H	8.124547	-1.365264	-2.169213
H	0.466609	0.066777	1.335431
H	1.217858	0.631106	-2.851395
H	5.409948	0.722291	-1.005585
H	3.516292	-0.141868	-2.520210
H	8.331830	-2.376343	2.885175
H	8.824398	-3.660733	1.797439
H	3.842216	-0.465956	2.324292
H	2.152086	-0.459237	2.810730
H	2.881423	-1.929699	2.184131
H	10.793249	-2.684674	2.959491
H	10.413224	-1.081948	2.328401
H	10.926751	-2.373359	1.233419

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.718832
Cl2	C32	1.718604
F3	C18	1.335018
F4	C18	1.335227
F5	C18	1.332533
F6	C34	1.324634
O7	C14	1.429306
O7	N11	1.370264
O8	N13	1.390747
O8	C23	1.429297
O9	C28	1.218914
O10	C30	1.221206
N11	C16	1.270082
N12	C20	1.432832
N12	H46	1.007471
N12	C30	1.347528
N13	C33	1.437488
N13	C28	1.331906
C14	C18	1.532368
C14	C15	1.532986
C14	C17	1.515396
C15	H38	1.091143
C15	C16	1.494862
C15	H37	1.090726
C16	C19	1.460978
C17	C22	1.388809
C17	C21	1.390134
C19	C24	1.392478
C19	C27	1.394070
C20	H39	1.093047
C20	C28	1.528538
C20	C23	1.525077
C21	C32	1.383262
C21	H40	1.082003
C22	H41	1.080840
C22	C31	1.384784
C23	H43	1.088347
C23	H42	1.092810
C24	H44	1.083375
C24	C26	1.390411
C25	C30	1.492249
C25	C26	1.398168
C25	C29	1.393312
C26	C35	1.500298
C27	H45	1.081756
C27	C29	1.380918
C29	H47	1.083073
C31	C34	1.383044
C32	C34	1.383582
C33	C36	1.519095
C33	H48	1.089898
C33	H49	1.091844
C35	H51	1.089081
C35	H50	1.090309
C35	H52	1.090704
C36	H54	1.090363
C36	H55	1.089671
C36	H53	1.089991

Solvation input


CPCM Dielectric	-0.05349237Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2673.00628323	Eh
Nuclear Repulsion	4106.94102880	Eh
Electronic Energy	-6779.94731202	Eh
One Electron Energy	-11845.00465684	Eh
Two Electron Energy	5065.05734482	Eh
Potential Energy	-5337.89849968	Eh
Kinetic Energy	2664.89221645	Eh
Virial Ratio	2.00304480
Dispersion correction	-0.029671937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.89103	-106.42092	2.47012
y	-18.89235	19.50501	0.61265
z	9.27021	-9.54727	-0.27707
μ [Debye]			6.50700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00628323	Eh
Final Single Point Energy	-2673.03595516
CPCM Dielectric	-0.05349237	Eh
Nuclear Repulsion	4106.9410288	Eh
Dispersion correction	-0.029671937	Eh

Report data

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