Isocycloseram_CONF61_octanol

Title:	Isocycloseram_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348329
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_CONF61_octanol
Cl	-7.065002	-0.467728	-2.506336
Cl	-5.738668	-1.390784	2.581580
F	-2.248960	4.035926	-0.071355
F	-4.300076	3.635086	-0.587070
F	-3.576761	3.166499	1.385753
F	-7.313764	-1.582600	0.152142
O	-2.513313	1.939013	-1.769846
O	8.098913	-3.294593	-0.280463
O	6.475419	-1.821178	2.379669
O	5.809043	1.031923	-1.017484
N	-1.168305	1.753880	-1.963958
N	5.336628	-1.021365	-0.193423
N	7.664966	-3.237609	1.040058
C	-2.854081	1.770645	-0.392790
C	-1.560040	1.285384	0.270738
C	-0.610292	1.407014	-0.876507
C	-4.036993	0.836790	-0.260242
C	-3.250768	3.169736	0.091541
C	0.820652	1.121460	-0.805431
C	6.683914	-1.473120	-0.045788
C	-4.295866	0.218544	0.957038
C	-4.890436	0.634548	-1.337179
C	7.116518	-2.564930	-1.014501
C	1.370941	0.666487	0.387030
C	3.531471	0.502366	-0.621760
C	2.721753	0.346173	0.506595
C	1.651826	1.298212	-1.912977
C	6.914286	-2.161846	1.295358
C	2.994234	1.003686	-1.808025
C	4.998767	0.210047	-0.619803
C	-5.992880	-0.189622	-1.192335
C	-5.401043	-0.602734	1.092408
C	8.365917	-4.097915	1.955304
C	-6.251955	-0.802530	0.019774
C	3.235453	-0.122132	1.838825
C	9.820135	-3.708802	2.157107
H	-1.628571	0.248028	0.603516
H	-1.247652	1.874672	1.134073
H	7.354892	-0.611662	-0.101625
H	-3.641752	0.356960	1.807793
H	-4.711056	1.102874	-2.294508
H	6.271859	-3.213836	-1.274313
H	7.587614	-2.197170	-1.923724
H	0.742698	0.554075	1.262272
H	1.256012	1.669412	-2.848550
H	4.599262	-1.670856	0.039476
H	3.634943	1.148706	-2.668399
H	7.820105	-4.047789	2.896807
H	8.281150	-5.123320	1.591483
H	4.228200	0.263561	2.063524
H	2.567416	0.206882	2.633359
H	3.284192	-1.210811	1.897165
H	10.277520	-4.382641	2.881797
H	9.906899	-2.692499	2.542292
H	10.393641	-3.779267	1.233236

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	1.718542
Cl2	C32	1.718327
F3	C18	1.334331
F4	C18	1.333458
F5	C18	1.334641
F6	C34	1.324186
O7	N11	1.371496
O7	C14	1.428550
O8	N13	1.391162
O8	C23	1.426997
O9	C28	1.218355
O10	C30	1.220728
N11	C16	1.270529
N12	C30	1.346226
N12	C20	1.428656
N12	H46	1.009846
N13	C28	1.336400
N13	C33	1.438448
C14	C18	1.532773
C14	C15	1.533065
C14	C17	1.512923
C15	H38	1.090960
C15	C16	1.494318
C15	H37	1.091579
C16	C19	1.460888
C17	C22	1.388906
C17	C21	1.389609
C19	C27	1.395976
C19	C24	1.389885
C20	H39	1.093361
C20	C28	1.525152
C20	C23	1.522367
C21	H40	1.082039
C21	C32	1.383560
C22	H41	1.080734
C22	C31	1.384059
C23	H43	1.088056
C23	H42	1.096371
C24	H44	1.083224
C24	C26	1.393409
C25	C30	1.496132
C25	C29	1.395410
C25	C26	1.397578
C26	C35	1.502676
C27	H45	1.081552
C27	C29	1.378339
C29	H47	1.082489
C31	C34	1.382745
C32	C34	1.383659
C33	C36	1.518843
C33	H48	1.089427
C33	H49	1.091332
C35	H51	1.088948
C35	H50	1.088483
C35	H52	1.091330
C36	H54	1.090306
C36	H53	1.090154
C36	H55	1.089684

Solvation input


CPCM Dielectric	-0.05273127Eh
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	-2673.00623770	Eh
Nuclear Repulsion	4083.56233497	Eh
Electronic Energy	-6756.56857267	Eh
One Electron Energy	-11796.89583618	Eh
Two Electron Energy	5040.32726351	Eh
Potential Energy	-5337.90466978	Eh
Kinetic Energy	2664.89843208	Eh
Virial Ratio	2.00304244
Dispersion correction	-0.029296806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.94990	-104.46445	1.48545
y	-26.38116	23.52182	-2.85933
z	9.82368	-8.86355	0.96013
μ [Debye]			8.54597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.0062377	Eh
Final Single Point Energy	-2673.03553451
CPCM Dielectric	-0.05273127	Eh
Nuclear Repulsion	4083.56233497	Eh
Dispersion correction	-0.029296806	Eh

Report data

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