Phenothrin_RR_CONF9_octanol

Title:	Phenothrin_RR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417287
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF9_octanol
O	0.747412	-2.601603	-1.040568
O	0.257353	-2.201087	1.102404
O	2.679914	2.022885	-0.529663
C	-2.710416	-2.079725	0.096064
C	-2.145875	-0.695150	0.042848
C	-1.387255	-1.833215	-0.606868
C	-3.867283	-2.424245	-0.809983
C	-2.765221	-2.795196	1.422999
C	-2.700242	0.378200	-0.822217
C	-0.078616	-2.226294	-0.056906
C	-3.672697	1.219252	-0.462509
C	-4.149121	2.299547	-1.384396
C	-4.355570	1.163761	0.868524
C	2.102439	-2.869562	-0.711553
C	2.895864	-1.625860	-0.405410
C	2.391729	-0.352811	-0.627724
C	4.189973	-1.769903	0.091122
C	3.163947	0.759395	-0.314585
C	4.961626	-0.653261	0.364516
C	4.449948	0.624518	0.177694
C	1.466567	2.366836	0.000523
C	1.028593	1.889263	1.230612
C	0.694542	3.266668	-0.722781
C	-0.188236	2.328780	1.733666
C	-0.515784	3.701942	-0.203318
C	-0.965122	3.234361	1.024452
H	-1.714824	-0.357594	0.982766
H	-1.438672	-1.866176	-1.689837
H	-3.929402	-3.504046	-0.960388
H	-3.787941	-1.957373	-1.791617
H	-4.810502	-2.098714	-0.365179
H	-3.747367	-2.644871	1.876502
H	-2.022390	-2.441335	2.133742
H	-2.627368	-3.871377	1.298642
H	-2.261571	0.487815	-1.810080
H	-3.593710	2.314939	-2.322169
H	-4.053413	3.284943	-0.920182
H	-5.209153	2.174938	-1.621958
H	-5.432550	1.021671	0.744306
H	-4.232363	2.106879	1.408130
H	-3.987021	0.363059	1.508158
H	2.511211	-3.364838	-1.593176
H	2.171779	-3.577019	0.118192
H	1.403041	-0.201492	-1.043565
H	4.594207	-2.760362	0.263591
H	5.966787	-0.774169	0.746722
H	5.040234	1.501063	0.412324
H	1.627279	1.191427	1.802491
H	1.045069	3.627478	-1.681778
H	-0.525159	1.960227	2.694157
H	-1.112751	4.406120	-0.768523
H	-1.909175	3.575679	1.428407

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	1.338197
O1	C14	1.419912
O2	C10	1.207274
O3	C21	1.368068
O3	C18	1.370020
C4	C5	1.496191
C4	C8	1.508529
C4	C6	1.518432
C4	C7	1.509290
C5	H27	1.087748
C5	C6	1.514208
C5	C9	1.485847
C6	H28	1.084690
C6	C10	1.472924
C7	H30	1.089894
C7	H31	1.092467
C7	H29	1.091994
C8	H34	1.092078
C8	H32	1.092187
C8	H33	1.087277
C9	H35	1.086426
C9	C11	1.335076
C11	C13	1.497012
C11	C12	1.497963
C12	H36	1.090017
C12	H37	1.093462
C12	H38	1.093449
C13	H41	1.089075
C13	H40	1.093538
C13	H39	1.093392
C14	C15	1.506666
C14	H42	1.090712
C14	H43	1.092602
C15	C17	1.393560
C15	C16	1.387166
C16	H44	1.083201
C16	C18	1.389741
C17	H45	1.083587
C17	C19	1.384587
C18	C20	1.383593
C19	H46	1.082150
C19	C20	1.389041
C20	H47	1.082506
C21	C23	1.388844
C21	C22	1.390330
C22	H48	1.082795
C22	C24	1.388132
C23	H49	1.082926
C23	C25	1.387153
C24	C26	1.388025
C24	H50	1.082539
C25	C26	1.388508
C25	H51	1.082448
C26	H52	1.082088

Solvation input


CPCM Dielectric	-0.02605479Eh
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	-1117.86861324	Eh
Nuclear Repulsion	2360.99930419	Eh
Electronic Energy	-3478.86791743	Eh
One Electron Energy	-6212.04587556	Eh
Two Electron Energy	2733.17795813	Eh
Potential Energy	-2230.67289856	Eh
Kinetic Energy	1112.80428532	Eh
Virial Ratio	2.00455096
Dispersion correction	-0.029439714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05373	29.25033	-0.80340
y	-1.43016	1.08362	-0.34653
z	1.31542	-1.80762	-0.49220
μ [Debye]			2.55170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86861324	Eh
Final Single Point Energy	-1117.89805296
CPCM Dielectric	-0.02605479	Eh
Nuclear Repulsion	2360.99930419	Eh
Dispersion correction	-0.029439714	Eh

Report data

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