Resmethrin_RR_CONF995_water

Title:	Resmethrin_RR_CONF995_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409058
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_CONF995_water
O	1.007207	-1.035095	0.100921
O	3.076441	-1.789511	-0.279132
O	-2.877624	-2.192444	1.691620
C	3.131182	0.902852	-1.978732
C	3.982802	1.008020	-0.747891
C	2.552969	0.523862	-0.626187
C	2.564023	2.152364	-2.605974
C	3.466692	-0.162917	-2.992450
C	4.364140	2.294392	-0.133548
C	2.277801	-0.877804	-0.261609
C	5.597119	2.603022	0.278856
C	5.894003	3.924833	0.917310
C	6.762829	1.657815	0.148005
C	0.573835	-2.349548	0.492946
C	-0.891474	-2.275123	0.705337
C	-1.905764	-2.142174	-0.298251
C	-1.543728	-2.294270	1.889631
C	-3.090296	-2.096602	0.352983
C	-4.492169	-1.917338	-0.104167
C	-5.026727	-0.557342	0.275315
C	-4.731105	0.554443	-0.509617
C	-5.780471	-0.382765	1.431196
C	-5.181193	1.815710	-0.147877
C	-6.233013	0.879056	1.796052
C	-5.932641	1.982180	1.008933
H	4.724824	0.220346	-0.663041
H	1.836174	1.234846	-0.230132
H	3.298648	2.613881	-3.268634
H	2.265318	2.897321	-1.869913
H	1.684359	1.911466	-3.205568
H	4.133817	0.251894	-3.750222
H	2.568449	-0.513077	-3.504806
H	3.968136	-1.026572	-2.560757
H	3.574856	3.028570	-0.001620
H	5.007771	4.554320	0.995783
H	6.303551	3.790231	1.922002
H	6.650516	4.473003	0.349635
H	7.693778	2.136408	0.451109
H	6.638856	0.771456	0.774505
H	6.897140	1.307072	-0.876507
H	1.085981	-2.651399	1.409014
H	0.817748	-3.070927	-0.289118
H	-1.762668	-2.088421	-1.366166
H	-1.205516	-2.384439	2.910364
H	-5.129119	-2.700653	0.314696
H	-4.507018	-2.038634	-1.187925
H	-4.142752	0.429933	-1.411443
H	-6.019527	-1.239822	2.049641
H	-4.948759	2.669387	-0.771498
H	-6.818726	1.000085	2.698295
H	-6.286173	2.965332	1.291139

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	1.438500
O1	C10	1.330631
O2	C10	1.212164
O3	C17	1.352352
O3	C18	1.358810
C4	C8	1.508660
C4	C5	1.500429
C4	C6	1.518994
C4	C7	1.508768
C5	H26	1.085461
C5	C6	1.514478
C5	C9	1.475666
C6	H27	1.084506
C6	C10	1.474212
C7	H30	1.091491
C7	H28	1.091691
C7	H29	1.089023
C8	H33	1.087982
C8	H32	1.091770
C8	H31	1.091486
C9	C11	1.336251
C9	H34	1.085998
C11	C12	1.497647
C11	C13	1.506459
C12	H36	1.093276
C12	H35	1.089871
C12	H37	1.093187
C13	H40	1.091185
C13	H38	1.089766
C13	H39	1.092476
C14	C15	1.482491
C14	H41	1.092057
C14	H42	1.091561
C15	C17	1.352166
C15	C16	1.433056
C16	H43	1.078799
C16	C18	1.352516
C17	H44	1.079080
C18	C19	1.485385
C19	C20	1.509751
C19	H46	1.090626
C19	H45	1.093039
C20	C21	1.392687
C20	C22	1.390923
C21	H47	1.083952
C21	C23	1.387166
C22	C24	1.389283
C22	H48	1.083591
C23	C25	1.389459
C23	H49	1.082448
C24	C25	1.388043
C24	H50	1.082474
C25	H51	1.082226

Solvation input


CPCM Dielectric	-0.03197249Eh
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	-1079.74077803	Eh
Nuclear Repulsion	2019.82664217	Eh
Electronic Energy	-3099.56742020	Eh
One Electron Energy	-5478.79620720	Eh
Two Electron Energy	2379.22878700	Eh
Potential Energy	-2154.59261715	Eh
Kinetic Energy	1074.85183912	Eh
Virial Ratio	2.00454848
Dispersion correction	-0.021101682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29878	-26.86127	-0.56249
y	17.22061	-16.55352	0.66708
z	-9.23671	8.83071	-0.40600
μ [Debye]			2.44624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74077803	Eh
Final Single Point Energy	-1079.76187971
CPCM Dielectric	-0.03197249	Eh
Nuclear Repulsion	2019.82664217	Eh
Dispersion correction	-0.021101682	Eh

Report data

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