Resmethrin_RR_CONF61_octanol

Title:	Resmethrin_RR_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416151
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_CONF61_octanol
O	1.460287	-2.275871	-1.197584
O	1.977360	-1.837926	0.931363
O	-2.155162	-3.195356	1.327945
C	3.552643	0.588960	-0.297458
C	2.187108	1.052013	0.106415
C	2.330041	-0.179253	-0.764427
C	4.284703	1.352563	-1.373840
C	4.468947	0.026019	0.760245
C	1.537377	2.259441	-0.460266
C	1.928982	-1.491437	-0.224641
C	1.446477	3.440990	0.156276
C	0.719335	4.590185	-0.472335
C	2.033143	3.717716	1.506159
C	0.798445	-3.488127	-0.821166
C	-0.482308	-3.185446	-0.126430
C	-1.412914	-2.156214	-0.478202
C	-0.985075	-3.775974	0.980261
C	-2.401217	-2.200037	0.446498
C	-3.623821	-1.376097	0.656618
C	-3.418045	0.055929	0.230491
C	-2.405491	0.822426	0.807313
C	-4.230898	0.641037	-0.733006
C	-2.212756	2.141547	0.428669
C	-4.040275	1.964466	-1.115807
C	-3.029881	2.717405	-0.537753
H	1.938254	0.833578	1.141155
H	2.083714	-0.039408	-1.811624
H	3.621730	1.712089	-2.160734
H	5.044895	0.724596	-1.842808
H	4.791004	2.221772	-0.947976
H	3.935062	-0.410121	1.601320
H	5.102546	0.823494	1.154450
H	5.128508	-0.739573	0.346084
H	1.089173	2.156924	-1.444543
H	-0.089961	4.943678	0.172802
H	1.385613	5.444215	-0.621871
H	0.287379	4.326929	-1.438043
H	2.694137	4.587513	1.466274
H	1.250143	3.960869	2.229963
H	2.610027	2.884677	1.904964
H	1.444352	-4.122129	-0.210109
H	0.626489	-4.003024	-1.766538
H	-1.337551	-1.459513	-1.298574
H	-0.632413	-4.579194	1.608639
H	-3.896565	-1.411276	1.715474
H	-4.470354	-1.804671	0.112161
H	-1.759360	0.382144	1.558167
H	-5.022042	0.058718	-1.190818
H	-1.423641	2.722315	0.889161
H	-4.683399	2.403454	-1.868051
H	-2.878186	3.747189	-0.835495

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	C14	1.431534
O1	C10	1.334777
O2	C10	1.207783
O3	C18	1.352092
O3	C17	1.351704
C4	C6	1.517553
C4	C8	1.508394
C4	C5	1.497404
C4	C7	1.509172
C5	H26	1.086429
C5	C9	1.483631
C5	C6	1.514864
C6	C10	1.474464
C6	H27	1.084830
C7	H28	1.089952
C7	H30	1.092348
C7	H29	1.091863
C8	H32	1.092159
C8	H33	1.092099
C8	H31	1.087501
C9	H34	1.086369
C9	C11	1.335831
C11	C13	1.497644
C11	C12	1.498178
C12	H35	1.093672
C12	H37	1.090175
C12	H36	1.093460
C13	H38	1.093184
C13	H40	1.088942
C13	H39	1.093666
C14	H41	1.092037
C14	C15	1.488154
C14	H42	1.090145
C15	C16	1.431464
C15	C17	1.351393
C16	C18	1.354154
C16	H43	1.078926
C17	H44	1.079070
C18	C19	1.489224
C19	H45	1.093985
C19	H46	1.093950
C19	C20	1.508186
C20	C21	1.394814
C20	C22	1.389751
C21	H47	1.084027
C21	C23	1.385857
C22	H48	1.083788
C22	C24	1.390805
C23	H49	1.082611
C23	C25	1.390423
C24	C25	1.386348
C24	H50	1.082677
C25	H51	1.082643

Solvation input


CPCM Dielectric	-0.02546148Eh
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	-1079.75046867	Eh
Nuclear Repulsion	2191.12536184	Eh
Electronic Energy	-3270.87583051	Eh
One Electron Energy	-5821.67223008	Eh
Two Electron Energy	2550.79639957	Eh
Potential Energy	-2154.61450836	Eh
Kinetic Energy	1074.86403969	Eh
Virial Ratio	2.00454609
Dispersion correction	-0.026251855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67343	-15.75113	-0.07770
y	23.76630	-23.09777	0.66853
z	-1.39023	0.54208	-0.84815
μ [Debye]			2.75211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75046867	Eh
Final Single Point Energy	-1079.77672053
CPCM Dielectric	-0.02546148	Eh
Nuclear Repulsion	2191.12536184	Eh
Dispersion correction	-0.026251855	Eh

Report data

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