Resmethrin_RR_CONF96_water

Title:	Resmethrin_RR_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463299
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_RR_CONF96_water
O	1.503613	-1.927377	-0.460357
O	0.774086	-0.703559	-2.189575
O	-2.237431	-3.318519	1.297692
C	1.243345	1.597037	-0.090800
C	2.306799	1.633989	-1.134153
C	2.018184	0.326102	-0.425139
C	1.516014	2.173090	1.277642
C	-0.200128	1.742951	-0.510733
C	3.615759	2.306458	-0.931136
C	1.370485	-0.785121	-1.137902
C	4.722346	2.023771	-1.624130
C	6.002897	2.765448	-1.394434
C	4.779981	0.964316	-2.681208
C	0.706485	-3.059487	-0.854887
C	-0.618491	-2.978491	-0.184223
C	-1.664028	-2.024394	-0.405878
C	-1.027178	-3.734609	0.861434
C	-2.614944	-2.268004	0.525406
C	-3.879307	-1.558786	0.868653
C	-3.601622	-0.127165	1.261474
C	-2.858835	0.153019	2.407970
C	-4.041731	0.930399	0.473820
C	-2.564195	1.461833	2.757709
C	-3.749539	2.244407	0.823076
C	-3.009739	2.513883	1.964698
H	1.929073	1.664638	-2.152944
H	2.729762	0.021688	0.333779
H	1.355343	3.253002	1.280251
H	2.533216	1.984715	1.620128
H	0.834209	1.738788	2.011752
H	-0.856009	1.139138	0.120125
H	-0.375029	1.465138	-1.547570
H	-0.506369	2.784715	-0.399222
H	3.660032	3.092852	-0.183136
H	6.800496	2.081508	-1.093455
H	6.344501	3.251085	-2.312176
H	5.904479	3.530305	-0.624542
H	3.881981	0.349765	-2.726121
H	4.926932	1.411668	-3.668062
H	5.632334	0.301233	-2.515673
H	1.255651	-3.934181	-0.511340
H	0.625314	-3.116524	-1.939981
H	-1.700272	-1.245407	-1.150438
H	-0.579591	-4.568955	1.378676
H	-4.378332	-2.084615	1.685408
H	-4.563869	-1.581080	0.018486
H	-2.505535	-0.660995	3.030748
H	-4.616774	0.726873	-0.421686
H	-1.987215	1.662675	3.651340
H	-4.099993	3.056348	0.198989
H	-2.779774	3.535736	2.236845

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	1.439701
O1	C10	1.334743
O2	C10	1.211759
O3	C18	1.357396
O3	C17	1.352096
C4	C5	1.490264
C4	C6	1.525593
C4	C7	1.509576
C4	C8	1.510380
C5	H26	1.086992
C5	C9	1.485532
C5	C6	1.515443
C6	H27	1.083959
C6	C10	1.470497
C7	H29	1.089716
C7	H28	1.091802
C7	H30	1.091968
C8	H33	1.091554
C8	H32	1.087567
C8	H31	1.092132
C9	C11	1.335922
C9	H34	1.086223
C11	C12	1.497550
C11	C13	1.497725
C12	H37	1.089691
C12	H36	1.093063
C12	H35	1.092944
C13	H39	1.093435
C13	H40	1.092514
C13	H38	1.089079
C14	H42	1.089620
C14	H41	1.088438
C14	C15	1.487250
C15	C16	1.432683
C15	C17	1.353565
C16	C18	1.353099
C16	H43	1.078195
C17	H44	1.078891
C18	C19	1.489773
C19	C20	1.510283
C19	H45	1.092067
C19	H46	1.091745
C20	C21	1.394521
C20	C22	1.390157
C21	C23	1.386407
C21	H47	1.084109
C22	C24	1.390674
C22	H48	1.083526
C23	H49	1.082506
C23	C25	1.390750
C24	C25	1.386803
C24	H50	1.082382
C25	H51	1.082188

Solvation input


CPCM Dielectric	-0.02812016Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73742402	Eh
Nuclear Repulsion	2182.22066780	Eh
Electronic Energy	-3261.95809182	Eh
One Electron Energy	-5803.99169501	Eh
Two Electron Energy	2542.03360319	Eh
Potential Energy	-2154.58778309	Eh
Kinetic Energy	1074.85035907	Eh
Virial Ratio	2.00454674
Dispersion correction	-0.026937123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14062	-17.79262	0.34800
y	18.50742	-18.43507	0.07235
z	-3.24442	4.03443	0.79000
μ [Debye]			2.20191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73742402	Eh
Final Single Point Energy	-1079.76436115
CPCM Dielectric	-0.02812016	Eh
Nuclear Repulsion	2182.2206678	Eh
Dispersion correction	-0.026937123	Eh

Report data

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