Resmethrin_RR_CONF907_octanol

Title:	Resmethrin_RR_CONF907_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409268
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_CONF907_octanol
O	1.205775	-0.468945	0.180626
O	2.898493	0.137831	1.502586
O	-2.734856	-1.416040	-0.487238
C	4.517914	-0.423417	-1.155098
C	4.385548	1.055540	-0.942039
C	3.150056	0.179808	-0.882536
C	4.732697	-0.964556	-2.548471
C	5.219332	-1.237977	-0.096026
C	4.508627	2.028403	-2.044759
C	2.447132	-0.037854	0.395175
C	5.207862	3.167965	-2.040444
C	5.222245	4.055057	-3.249764
C	6.027134	3.670238	-0.891380
C	0.392049	-0.766324	1.312799
C	-0.954675	-1.138973	0.805981
C	-2.001042	-1.745164	1.570989
C	-1.459844	-0.964621	-0.436982
C	-3.057431	-1.888424	0.735403
C	-4.445170	-2.382891	0.939981
C	-5.410244	-1.247100	1.189337
C	-5.875998	-0.461097	0.137748
C	-5.817083	-0.941674	2.484446
C	-6.724236	0.610490	0.378921
C	-6.669171	0.127218	2.728056
C	-7.122880	0.909537	1.675271
H	4.736190	1.391137	0.028175
H	2.496102	0.219469	-1.747211
H	4.449731	-2.018108	-2.595308
H	5.785810	-0.893522	-2.829071
H	4.152201	-0.438546	-3.305253
H	4.808337	-2.248478	-0.040624
H	5.161601	-0.796911	0.896615
H	6.277628	-1.330202	-0.348913
H	3.961811	1.784759	-2.951333
H	4.600640	3.664573	-4.055706
H	4.864769	5.059233	-3.006220
H	6.237586	4.175785	-3.637480
H	7.068461	3.804815	-1.194655
H	5.676171	4.652561	-0.566141
H	6.022487	3.014087	-0.023968
H	0.328353	0.100485	1.976752
H	0.828642	-1.587024	1.888825
H	-1.965852	-2.031530	2.610802
H	-1.056832	-0.563847	-1.353174
H	-4.443610	-3.060349	1.794731
H	-4.762919	-2.967373	0.072540
H	-5.576955	-0.686806	-0.879196
H	-5.464586	-1.546229	3.312205
H	-7.076837	1.212751	-0.448886
H	-6.977909	0.347706	3.742178
H	-7.785895	1.744439	1.862693

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	1.331480
O1	C14	1.425623
O2	C10	1.208698
O3	C17	1.353499
O3	C18	1.349834
C4	C5	1.500076
C4	C6	1.519607
C4	C7	1.510116
C4	C8	1.509016
C5	H26	1.084846
C5	C9	1.475670
C5	C6	1.515549
C6	C10	1.474457
C6	H27	1.084846
C7	H29	1.092167
C7	H30	1.089211
C7	H28	1.091895
C8	H32	1.087754
C8	H33	1.091993
C8	H31	1.092291
C9	C11	1.336993
C9	H34	1.086392
C11	C13	1.497943
C11	C12	1.499865
C12	H36	1.093377
C12	H37	1.093534
C12	H35	1.090144
C13	H40	1.087639
C13	H38	1.092908
C13	H39	1.092664
C14	H41	1.093732
C14	H42	1.093603
C14	C15	1.486404
C15	C17	1.352979
C15	C16	1.430940
C16	H43	1.079099
C16	C18	1.354505
C17	H44	1.078168
C18	C19	1.487336
C19	C20	1.511148
C19	H46	1.093178
C19	H45	1.090665
C20	C22	1.391442
C20	C21	1.393042
C21	H47	1.083765
C21	C23	1.387794
C22	C24	1.388499
C22	H48	1.083940
C23	H49	1.082733
C23	C25	1.388837
C24	H50	1.082764
C24	C25	1.387887
C25	H51	1.082487

Solvation input


CPCM Dielectric	-0.02573246Eh
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	-1079.75429910	Eh
Nuclear Repulsion	1988.75380410	Eh
Electronic Energy	-3068.50810321	Eh
One Electron Energy	-5416.36716515	Eh
Two Electron Energy	2347.85906195	Eh
Potential Energy	-2154.60817981	Eh
Kinetic Energy	1074.85388071	Eh
Virial Ratio	2.00455915
Dispersion correction	-0.020941208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.66200	-29.76796	-0.10596
y	10.12307	-10.38828	-0.26521
z	-10.76586	10.21292	-0.55294
μ [Debye]			1.58186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7542991	Eh
Final Single Point Energy	-1079.77524031
CPCM Dielectric	-0.02573246	Eh
Nuclear Repulsion	1988.7538041	Eh
Dispersion correction	-0.020941208	Eh

Report data

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