Resmethrin_RR_CONF352_octanol

Title:	Resmethrin_RR_CONF352_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462970
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF352_octanol
O	1.669938	-2.110625	-0.310397
O	0.814524	-0.787571	-1.895485
O	-2.794006	-2.376057	-0.001511
C	2.121106	1.398393	0.006261
C	2.887490	1.255998	-1.276012
C	2.556607	0.020804	-0.463758
C	2.817992	1.924334	1.237831
C	0.670360	1.807975	-0.063802
C	4.294876	1.674146	-1.421256
C	1.587702	-0.963675	-0.984143
C	4.790095	2.343835	-2.466435
C	6.240049	2.714936	-2.530943
C	3.948010	2.766840	-3.642300
C	0.728489	-3.145392	-0.626296
C	-0.623619	-2.817111	-0.105589
C	-0.973993	-2.509941	1.249238
C	-1.770723	-2.711740	-0.813259
C	-2.301749	-2.247171	1.253348
C	-3.239901	-1.794912	2.309629
C	-3.729898	-0.380793	2.087909
C	-2.837297	0.632920	1.746910
C	-5.075575	-0.062942	2.236582
C	-3.279324	1.933158	1.556024
C	-5.521762	1.239985	2.050481
C	-4.625716	2.241529	1.706485
H	2.277703	1.372843	-2.166114
H	3.369364	-0.412109	0.109651
H	2.861272	3.015481	1.217120
H	3.837411	1.555089	1.343765
H	2.271549	1.633702	2.137432
H	0.105686	1.383520	0.769335
H	0.179963	1.508520	-0.987692
H	0.591588	2.894639	0.009513
H	4.971348	1.403099	-0.616150
H	6.715664	2.287449	-3.418115
H	6.366125	3.798451	-2.608105
H	6.793748	2.373490	-1.656001
H	3.107778	3.396022	-3.342734
H	4.534544	3.336608	-4.363043
H	3.530661	1.910740	-4.176829
H	1.132791	-4.032379	-0.138999
H	0.703204	-3.337333	-1.700588
H	-0.316600	-2.477417	2.104418
H	-1.999175	-2.844989	-1.859509
H	-2.718594	-1.861951	3.267698
H	-4.095954	-2.471719	2.378132
H	-1.784887	0.403776	1.624021
H	-5.784146	-0.840610	2.497347
H	-2.570810	2.706724	1.286475
H	-6.573211	1.469523	2.169074
H	-4.972795	3.255781	1.555617

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	1.332738
O1	C14	1.434176
O2	C10	1.208040
O3	C17	1.348601
O3	C18	1.354105
C4	C6	1.519319
C4	C5	1.500615
C4	C7	1.509645
C4	C8	1.509083
C5	C6	1.514907
C5	H26	1.085253
C5	C9	1.475357
C6	H27	1.084797
C6	C10	1.476068
C7	H30	1.091947
C7	H28	1.092201
C7	H29	1.089394
C8	H32	1.087996
C8	H33	1.091979
C8	H31	1.092308
C9	C11	1.336460
C9	H34	1.085945
C11	C12	1.498080
C11	C13	1.506884
C12	H37	1.090271
C12	H36	1.093551
C12	H35	1.093631
C13	H39	1.090013
C13	H38	1.091604
C13	H40	1.092158
C14	H42	1.091597
C14	H41	1.089800
C14	C15	1.485631
C15	C17	1.351942
C15	C16	1.432715
C16	C18	1.353514
C16	H43	1.079146
C17	H44	1.079159
C18	C19	1.483373
C19	C20	1.512941
C19	H45	1.092772
C19	H46	1.093429
C20	C22	1.390676
C20	C21	1.393065
C21	C23	1.386522
C21	H47	1.084055
C22	C24	1.389725
C22	H48	1.083900
C23	C25	1.389425
C23	H49	1.083076
C24	C25	1.387199
C24	H50	1.082727
C25	H51	1.082558

Solvation input


CPCM Dielectric	-0.02671043Eh
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	-1079.75296736	Eh
Nuclear Repulsion	2116.17551967	Eh
Electronic Energy	-3195.92848703	Eh
One Electron Energy	-5671.68010747	Eh
Two Electron Energy	2475.75162044	Eh
Potential Energy	-2154.61558666	Eh
Kinetic Energy	1074.86261930	Eh
Virial Ratio	2.00454974
Dispersion correction	-0.023819118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.01332	-20.38438	0.62895
y	19.94279	-19.98879	-0.04600
z	-4.07500	5.00894	0.93394
μ [Debye]			2.86439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75296736	Eh
Final Single Point Energy	-1079.77678647
CPCM Dielectric	-0.02671043	Eh
Nuclear Repulsion	2116.17551967	Eh
Dispersion correction	-0.023819118	Eh

Report data

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