Resmethrin_RS_CONF136_octanol

Title:	Resmethrin_RS_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404859
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_RS_CONF136_octanol
O	2.291282	1.522034	0.229746
O	2.138592	2.069452	-1.928879
O	-1.844363	1.855481	1.427465
C	3.523605	-1.103309	-0.453068
C	2.109525	-1.326291	-0.891188
C	2.874538	-0.100260	-1.384446
C	3.866852	-0.788906	0.983454
C	4.574238	-1.964883	-1.117469
C	0.917961	-1.189370	-0.011292
C	2.406522	1.263837	-1.065211
C	0.594432	-2.017319	0.985151
C	-0.663846	-1.824313	1.775327
C	1.431560	-3.186145	1.400727
C	1.614375	2.722389	0.644051
C	0.148283	2.482295	0.679688
C	-0.772588	2.440811	-0.418333
C	-0.566185	2.114126	1.768566
C	-1.962021	2.045919	0.091895
C	-3.262528	1.695953	-0.533303
C	-3.479283	0.200243	-0.508145
C	-4.366692	-0.380617	0.390626
C	-2.744453	-0.625623	-1.356352
C	-4.523877	-1.760753	0.437969
C	-2.897571	-2.003153	-1.310798
C	-3.789176	-2.575429	-0.411105
H	1.992601	-2.073384	-1.673624
H	3.194127	-0.158231	-2.418797
H	3.035368	-0.398640	1.562387
H	4.203954	-1.702827	1.476434
H	4.688355	-0.072400	1.042330
H	4.669926	-2.921303	-0.598593
H	4.332121	-2.177413	-2.159852
H	5.552163	-1.479194	-1.096785
H	0.221878	-0.389662	-0.248905
H	-1.297334	-2.714262	1.732673
H	-1.250921	-0.976692	1.421670
H	-0.436708	-1.657812	2.832196
H	1.728428	-3.100730	2.449030
H	2.333820	-3.302118	0.802910
H	0.858100	-4.113627	1.320079
H	1.882605	3.560712	0.001180
H	1.995555	2.927841	1.642931
H	-0.570743	2.663233	-1.453952
H	-0.306067	2.001088	2.809873
H	-3.250806	2.060067	-1.561747
H	-4.085466	2.203816	-0.024412
H	-4.942514	0.249168	1.058636
H	-2.044168	-0.186315	-2.057900
H	-5.220789	-2.198309	1.141640
H	-2.320601	-2.631014	-1.977995
H	-3.910262	-3.650571	-0.374203

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	1.438994
O1	C10	1.325466
O2	C10	1.211084
O3	C18	1.354200
O3	C17	1.347956
C4	C6	1.514880
C4	C7	1.510054
C4	C8	1.512471
C4	C5	1.497095
C5	C9	1.487545
C5	H26	1.088129
C5	C6	1.526991
C6	H27	1.084149
C6	C10	1.477061
C7	H28	1.085742
C7	H30	1.091657
C7	H29	1.091750
C8	H33	1.092089
C8	H31	1.092304
C8	H32	1.091033
C9	H34	1.086519
C9	C11	1.335316
C11	C13	1.496543
C11	C12	1.498297
C12	H36	1.090042
C12	H37	1.093749
C12	H35	1.093223
C13	H39	1.088535
C13	H38	1.092870
C13	H40	1.093427
C14	H42	1.088701
C14	H41	1.089961
C14	C15	1.486049
C15	C17	1.353391
C15	C16	1.433658
C16	C18	1.353153
C16	H43	1.078295
C17	H44	1.079240
C18	C19	1.484812
C19	H45	1.091061
C19	H46	1.092759
C19	C20	1.511544
C20	C21	1.390209
C20	C22	1.393372
C21	C23	1.389865
C21	H47	1.083715
C22	H48	1.084233
C22	C24	1.386762
C23	H49	1.082725
C23	C25	1.387231
C24	H50	1.082708
C24	C25	1.389930
C25	H51	1.082568

Solvation input


CPCM Dielectric	-0.02522526Eh
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	-1079.74671338	Eh
Nuclear Repulsion	2270.70016665	Eh
Electronic Energy	-3350.44688003	Eh
One Electron Energy	-5980.75231793	Eh
Two Electron Energy	2630.30543790	Eh
Potential Energy	-2154.61595694	Eh
Kinetic Energy	1074.86924356	Eh
Virial Ratio	2.00453773
Dispersion correction	-0.030893517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92336	-10.92864	-0.00528
y	-18.62602	17.71670	-0.90932
z	5.45987	-4.46228	0.99759
μ [Debye]			3.43104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74671338	Eh
Final Single Point Energy	-1079.77760689
CPCM Dielectric	-0.02522526	Eh
Nuclear Repulsion	2270.70016665	Eh
Dispersion correction	-0.030893517	Eh

Report data

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