Resmethrin_RR_CONF733_octanol

Title:	Resmethrin_RR_CONF733_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF733_octanol
O	1.106125	-0.932748	-1.540157
O	1.097037	1.246320	-1.035326
O	-2.504565	-2.064204	0.785160
C	3.708114	0.387616	0.522612
C	4.048072	1.155740	-0.708569
C	3.107193	-0.031041	-0.812281
C	4.718694	-0.576171	1.096603
C	2.847437	1.038489	1.577758
C	5.388738	1.107132	-1.345381
C	1.684745	0.192470	-1.125947
C	5.636079	1.426869	-2.618609
C	7.025821	1.396479	-3.177068
C	4.569905	1.843377	-3.584427
C	-0.290574	-0.903071	-1.878239
C	-1.153631	-1.090595	-0.682541
C	-1.474269	-0.152760	0.354426
C	-1.809251	-2.229440	-0.357054
C	-2.293944	-0.797681	1.216454
C	-3.001435	-0.368474	2.450476
C	-4.487948	-0.229573	2.223082
C	-5.358807	-1.267104	2.539102
C	-5.004554	0.930501	1.651183
C	-6.720500	-1.147985	2.291161
C	-6.364050	1.053500	1.404747
C	-7.227128	0.012836	1.724304
H	3.536674	2.111390	-0.791267
H	3.521542	-0.942159	-1.229050
H	5.424533	-0.054993	1.747070
H	5.293334	-1.093794	0.328439
H	4.219038	-1.336993	1.699506
H	2.225486	0.301408	2.090234
H	2.193586	1.812728	1.181742
H	3.484714	1.507612	2.330402
H	6.225175	0.817236	-0.715754
H	7.312341	2.374772	-3.572575
H	7.764708	1.107348	-2.429493
H	7.098251	0.694439	-4.012063
H	4.607814	1.231011	-4.489061
H	3.563241	1.770403	-3.175314
H	4.723359	2.876526	-3.908624
H	-0.426805	-1.731104	-2.572643
H	-0.532338	0.019000	-2.408646
H	-1.145560	0.870079	0.440782
H	-1.870210	-3.197173	-0.831307
H	-2.577089	0.586754	2.763196
H	-2.811778	-1.079201	3.259396
H	-4.972005	-2.175159	2.986775
H	-4.336493	1.745915	1.397836
H	-7.386379	-1.963482	2.543738
H	-6.750695	1.964171	0.964784
H	-8.288403	0.107659	1.532894

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.331348
O1	C14	1.437341
O2	C10	1.210047
O3	C18	1.354421
O3	C17	1.347374
C4	C8	1.509216
C4	C7	1.509842
C4	C6	1.522603
C4	C5	1.490434
C5	C9	1.485018
C5	H26	1.087030
C5	C6	1.518044
C6	C10	1.473670
C6	H27	1.084213
C7	H30	1.091787
C7	H28	1.092219
C7	H29	1.090055
C8	H31	1.092128
C8	H32	1.088024
C8	H33	1.092095
C9	C11	1.335859
C9	H34	1.086323
C11	C12	1.498060
C11	C13	1.497668
C12	H35	1.093424
C12	H36	1.090146
C12	H37	1.093308
C13	H40	1.093640
C13	H39	1.089069
C13	H38	1.093065
C14	C15	1.486515
C14	H41	1.089217
C14	H42	1.090870
C15	C17	1.353790
C15	C16	1.434449
C16	H43	1.077825
C16	C18	1.353101
C17	H44	1.079416
C18	C19	1.485790
C19	H45	1.091020
C19	C20	1.510206
C19	H46	1.093368
C20	C22	1.392739
C20	C21	1.390947
C21	H47	1.083785
C21	C23	1.389198
C22	C24	1.387115
C22	H48	1.084154
C23	H49	1.082694
C23	C25	1.387625
C24	C25	1.389245
C24	H50	1.082767
C25	H51	1.082559

Solvation input


CPCM Dielectric	-0.02408124Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75391731	Eh
Nuclear Repulsion	2050.88369528	Eh
Electronic Energy	-3130.63761259	Eh
One Electron Energy	-5541.08890324	Eh
Two Electron Energy	2410.45129065	Eh
Potential Energy	-2154.61380716	Eh
Kinetic Energy	1074.85988985	Eh
Virial Ratio	2.00455318
Dispersion correction	-0.022592475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.51454	-27.96861	0.54593
y	7.68167	-8.24288	-0.56121
z	-4.56706	4.46155	-0.10551
μ [Debye]			2.00807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75391731	Eh
Final Single Point Energy	-1079.77650978
CPCM Dielectric	-0.02408124	Eh
Nuclear Repulsion	2050.88369528	Eh
Dispersion correction	-0.022592475	Eh

Report data

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