Resmethrin_RS_CONF122_octanol

Title:	Resmethrin_RS_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404863
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_RS_CONF122_octanol
O	2.049513	1.742800	-0.992743
O	2.621165	1.179982	1.096124
O	-2.342552	2.378883	-0.519977
C	4.538428	-0.872168	-0.246914
C	3.235175	-1.571819	-0.082936
C	3.281804	-0.191560	-0.755297
C	5.292482	-0.340534	0.946739
C	5.455162	-1.379923	-1.335872
C	2.588876	-1.787579	1.233121
C	2.645339	0.956616	-0.091648
C	1.295281	-2.084476	1.382664
C	0.701413	-2.364380	2.728118
C	0.350525	-2.170466	0.218916
C	1.281802	2.861708	-0.528194
C	-0.135781	2.475101	-0.297790
C	-0.663390	1.538088	0.651686
C	-1.207247	2.942102	-0.979697
C	-2.004076	1.517497	0.467984
C	-3.097900	0.752085	1.114386
C	-3.902799	-0.093704	0.154258
C	-3.281863	-0.838082	-0.846986
C	-5.286715	-0.166425	0.277017
C	-4.027713	-1.639809	-1.698776
C	-6.036116	-0.969175	-0.573490
C	-5.408570	-1.708558	-1.565619
H	3.039579	-2.356839	-0.808937
H	3.155101	-0.200954	-1.831485
H	5.920860	0.503282	0.655006
H	4.658719	-0.010408	1.764661
H	5.952720	-1.118553	1.336037
H	4.898710	-1.755860	-2.195685
H	6.120679	-0.589960	-1.689741
H	6.077479	-2.196185	-0.962802
H	3.217931	-1.738994	2.116487
H	1.443876	-2.324104	3.525294
H	0.231909	-3.351809	2.753617
H	-0.087073	-1.643977	2.963720
H	0.374120	-3.165039	-0.235701
H	0.585891	-1.452203	-0.567110
H	-0.679640	-1.997771	0.532643
H	1.343838	3.606220	-1.321579
H	1.734276	3.291775	0.366245
H	-0.116771	0.954822	1.375500
H	-1.306847	3.656530	-1.782630
H	-3.770599	1.431180	1.646613
H	-2.644434	0.115842	1.879064
H	-2.205251	-0.794040	-0.966415
H	-5.786243	0.412076	1.045632
H	-3.528116	-2.212335	-2.470150
H	-7.112305	-1.011535	-0.462363
H	-5.990287	-2.332928	-2.231748

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	1.336064
O1	C14	1.434274
O2	C10	1.208834
O3	C18	1.353743
O3	C17	1.348138
C4	C6	1.516834
C4	C7	1.508655
C4	C5	1.488243
C4	C8	1.511306
C5	C9	1.481979
C5	H26	1.087010
C5	C6	1.536020
C6	C10	1.470995
C6	H27	1.083662
C7	H29	1.086110
C7	H28	1.091784
C7	H30	1.092145
C8	H31	1.090984
C8	H33	1.092128
C8	H32	1.091869
C9	H34	1.085544
C9	C11	1.335627
C11	C12	1.497088
C11	C13	1.501422
C12	H35	1.090121
C12	H37	1.093709
C12	H36	1.093664
C13	H38	1.093805
C13	H40	1.090637
C13	H39	1.090475
C14	H41	1.089774
C14	H42	1.090739
C14	C15	1.487311
C15	C16	1.434528
C15	C17	1.353191
C16	H43	1.078378
C16	C18	1.353370
C17	H44	1.079365
C18	C19	1.483288
C19	H46	1.093238
C19	H45	1.094056
C19	C20	1.511644
C20	C22	1.391252
C20	C21	1.393610
C21	H47	1.084111
C21	C23	1.387301
C22	H48	1.083956
C22	C24	1.389018
C23	H49	1.082775
C23	C25	1.388965
C24	H50	1.082740
C24	C25	1.387379
C25	H51	1.082571

Solvation input


CPCM Dielectric	-0.02550037Eh
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	-1079.75014416	Eh
Nuclear Repulsion	2168.98806096	Eh
Electronic Energy	-3248.73820512	Eh
One Electron Energy	-5777.25807622	Eh
Two Electron Energy	2528.51987110	Eh
Potential Energy	-2154.60774348	Eh
Kinetic Energy	1074.85759932	Eh
Virial Ratio	2.00455181
Dispersion correction	-0.026229316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58658	-14.64295	-0.05638
y	-15.68249	15.26079	-0.42170
z	4.16352	-4.80623	-0.64271
μ [Debye]			1.95915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75014416	Eh
Final Single Point Energy	-1079.77637347
CPCM Dielectric	-0.02550037	Eh
Nuclear Repulsion	2168.98806096	Eh
Dispersion correction	-0.026229316	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License