Resmethrin_RS_CONF2_octanol

Title:	Resmethrin_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463373
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_RS_CONF2_octanol
O	2.067190	1.865719	-1.008135
O	2.563652	1.136398	1.042054
O	-1.707134	1.853730	1.225392
C	4.179692	-1.117936	-0.300028
C	2.768718	-1.585547	-0.399340
C	3.145280	-0.175959	-0.878802
C	4.825783	-0.864383	1.040188
C	5.154250	-1.672270	-1.314601
C	1.899223	-1.790353	0.787199
C	2.590214	0.980213	-0.155562
C	0.565484	-1.722082	0.767073
C	-0.252318	-1.947047	2.001384
C	-0.224897	-1.395866	-0.461189
C	1.352099	2.977600	-0.445836
C	-0.012977	2.574140	-0.011437
C	-1.179806	2.457135	-0.834899
C	-0.401464	2.188025	1.227370
C	-2.178198	2.018097	-0.033262
C	-3.595752	1.649571	-0.288592
C	-3.782508	0.151888	-0.349145
C	-3.928678	-0.596025	0.816192
C	-3.764873	-0.510277	-1.573253
C	-4.057443	-1.977194	0.758391
C	-3.900193	-1.890485	-1.634642
C	-4.044952	-2.628803	-0.467846
H	2.562054	-2.252337	-1.232380
H	3.172836	-0.049256	-1.955070
H	5.582438	-0.081400	0.960577
H	4.131301	-0.571726	1.821598
H	5.332304	-1.772322	1.373857
H	5.994968	-0.991413	-1.463039
H	5.558358	-2.628196	-0.974760
H	4.685773	-1.838244	-2.285959
H	2.390167	-2.023373	1.727420
H	-0.955955	-2.772903	1.866466
H	-0.854094	-1.062901	2.230985
H	0.365049	-2.168599	2.872155
H	-0.844042	-0.510853	-0.296268
H	-0.912568	-2.210046	-0.705154
H	0.392626	-1.207399	-1.337913
H	1.298325	3.706703	-1.252728
H	1.917878	3.425983	0.371233
H	-1.255894	2.674544	-1.889213
H	0.117305	2.117977	2.170334
H	-3.895337	2.100864	-1.235212
H	-4.238344	2.078458	0.485165
H	-3.948702	-0.096849	1.778009
H	-3.648709	0.059640	-2.487966
H	-4.172413	-2.544516	1.673430
H	-3.892951	-2.389593	-2.595473
H	-4.151402	-3.705098	-0.513726

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	1.335873
O1	C14	1.436598
O2	C10	1.208049
O3	C18	1.353930
O3	C17	1.347788
C4	C5	1.489755
C4	C8	1.512087
C4	C6	1.514037
C4	C7	1.509272
C5	H26	1.086865
C5	C9	1.485208
C5	C6	1.535780
C6	C10	1.472382
C6	H27	1.084051
C7	H29	1.085613
C7	H28	1.091754
C7	H30	1.091903
C8	H31	1.091974
C8	H33	1.091125
C8	H32	1.092058
C9	H34	1.085974
C9	C11	1.335637
C11	C12	1.497642
C11	C13	1.496578
C12	H35	1.093319
C12	H36	1.093876
C12	H37	1.090169
C13	H38	1.092606
C13	H39	1.093297
C13	H40	1.088806
C14	C15	1.488259
C14	H42	1.090300
C14	H41	1.088833
C15	C17	1.354492
C15	C16	1.432923
C16	H43	1.079182
C16	C18	1.353574
C17	H44	1.078522
C18	C19	1.486763
C19	H46	1.093421
C19	C20	1.510496
C19	H45	1.090645
C20	C22	1.391838
C20	C21	1.392390
C21	C23	1.388362
C21	H47	1.083822
C22	H48	1.083974
C22	C24	1.388184
C23	H49	1.082760
C23	C25	1.388671
C24	H50	1.082755
C24	C25	1.388338
C25	H51	1.082519

Solvation input


CPCM Dielectric	-0.02448371Eh
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	-1079.75094656	Eh
Nuclear Repulsion	2246.51185304	Eh
Electronic Energy	-3326.26279960	Eh
One Electron Energy	-5932.91996681	Eh
Two Electron Energy	2606.65716721	Eh
Potential Energy	-2154.62132727	Eh
Kinetic Energy	1074.87038072	Eh
Virial Ratio	2.00454061
Dispersion correction	-0.029918627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15265	-10.57165	-0.41900
y	-14.04002	13.99332	-0.04670
z	-0.69124	-0.45135	-1.14259
μ [Debye]			3.09563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75094656	Eh
Final Single Point Energy	-1079.78086518
CPCM Dielectric	-0.02448371	Eh
Nuclear Repulsion	2246.51185304	Eh
Dispersion correction	-0.029918627	Eh

Report data

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