Resmethrin_RR_CONF712_octanol

Title:	Resmethrin_RR_CONF712_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409309
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_CONF712_octanol
O	1.067898	-0.836463	-1.584942
O	1.035889	1.312721	-0.967492
O	-2.507960	-2.209995	0.674846
C	3.671053	0.428139	0.523023
C	3.997989	1.236027	-0.685970
C	3.062899	0.050987	-0.822174
C	4.695693	-0.545031	1.054485
C	2.814949	1.037444	1.605746
C	5.341287	1.205098	-1.322151
C	1.636073	0.272779	-1.116200
C	5.571936	1.320020	-2.632554
C	6.963992	1.304043	-3.186126
C	4.484572	1.468756	-3.651316
C	-0.332691	-0.810258	-1.904870
C	-1.174240	-1.107952	-0.715926
C	-1.460467	-0.276931	0.417929
C	-1.837883	-2.266542	-0.493251
C	-2.271267	-0.997000	1.227607
C	-2.963837	-0.678686	2.503622
C	-4.411955	-0.312842	2.275593
C	-5.386141	-1.299189	2.145278
C	-4.788351	1.021488	2.152661
C	-6.708020	-0.957892	1.893708
C	-6.110111	1.365788	1.904932
C	-7.074130	0.375957	1.771261
H	3.487888	2.195610	-0.733475
H	3.480286	-0.842557	-1.272683
H	5.396177	-0.041565	1.724400
H	5.275667	-1.018990	0.262266
H	4.209486	-1.338305	1.625716
H	2.202733	0.279566	2.099286
H	2.152383	1.819280	1.240577
H	3.455231	1.486549	2.368089
H	6.194066	1.109409	-0.655276
H	7.716505	1.177011	-2.407744
H	7.088368	0.495010	-3.911046
H	7.185581	2.232011	-3.720146
H	3.488810	1.533809	-3.216065
H	4.643242	2.366900	-4.254082
H	4.490784	0.627251	-4.349704
H	-0.462453	-1.585803	-2.658869
H	-0.600788	0.144122	-2.359765
H	-1.116627	0.728115	0.601471
H	-1.920638	-3.180964	-1.060672
H	-2.439928	0.154543	2.973642
H	-2.892004	-1.526704	3.189770
H	-5.112294	-2.343216	2.243524
H	-4.040215	1.799568	2.252620
H	-7.454156	-1.736121	1.793777
H	-6.386633	2.408912	1.816827
H	-8.105485	0.642524	1.578558

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	1.331525
O1	C14	1.436903
O2	C10	1.209882
O3	C18	1.353856
O3	C17	1.347832
C4	C8	1.508793
C4	C7	1.509768
C4	C6	1.523696
C4	C5	1.490381
C5	H26	1.087777
C5	C9	1.486651
C5	C6	1.515673
C6	C10	1.473593
C6	H27	1.084247
C7	H30	1.091781
C7	H28	1.092219
C7	H29	1.090238
C8	H31	1.092140
C8	H32	1.087938
C8	H33	1.092164
C9	H34	1.086789
C9	C11	1.335501
C11	C12	1.498171
C11	C13	1.497451
C12	H35	1.090088
C12	H37	1.093345
C12	H36	1.093395
C13	H38	1.088677
C13	H39	1.093236
C13	H40	1.093579
C14	C15	1.486746
C14	H41	1.089414
C14	H42	1.090709
C15	C17	1.353638
C15	C16	1.434625
C16	H43	1.077975
C16	C18	1.353320
C17	H44	1.079344
C18	C19	1.486335
C19	C20	1.510922
C19	H45	1.090720
C19	H46	1.093203
C20	C22	1.391842
C20	C21	1.392444
C21	H47	1.083807
C21	C23	1.388213
C22	C24	1.388150
C22	H48	1.084024
C23	H49	1.082749
C23	C25	1.388590
C24	H50	1.082744
C24	C25	1.388152
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02392725Eh
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	-1079.75346790	Eh
Nuclear Repulsion	2056.19209475	Eh
Electronic Energy	-3135.94556265	Eh
One Electron Energy	-5551.67004633	Eh
Two Electron Energy	2415.72448368	Eh
Potential Energy	-2154.61186748	Eh
Kinetic Energy	1074.85839958	Eh
Virial Ratio	2.00455415
Dispersion correction	-0.022842009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.34351	-27.78346	0.56005
y	6.95132	-7.57949	-0.62818
z	-4.59208	4.44365	-0.14843
μ [Debye]			2.17215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7534679	Eh
Final Single Point Energy	-1079.77630991
CPCM Dielectric	-0.02392725	Eh
Nuclear Repulsion	2056.19209475	Eh
Dispersion correction	-0.022842009	Eh

Report data

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