Resmethrin_RS_CONF15_water

Title:	Resmethrin_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408923
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_CONF15_water
O	2.401524	2.111196	-0.141080
O	1.503344	0.842089	1.463539
O	-1.676483	1.865095	-1.331608
C	3.517448	-1.363206	0.697120
C	2.729645	-1.289971	-0.570574
C	3.276366	-0.009226	0.080864
C	2.872873	-1.795933	1.992137
C	4.943502	-1.851462	0.574355
C	1.275998	-1.574818	-0.648790
C	2.308644	0.986045	0.572626
C	0.526780	-1.313699	-1.725212
C	-0.905755	-1.739461	-1.809882
C	1.060599	-0.623783	-2.944040
C	1.439393	3.149645	0.104683
C	0.054825	2.713089	-0.230049
C	-1.037820	2.541698	0.675847
C	-0.397528	2.294867	-1.435178
C	-2.059529	2.016927	-0.037241
C	-3.381434	1.478370	0.365148
C	-3.341542	-0.019723	0.583768
C	-2.417265	-0.578971	1.465303
C	-4.230655	-0.861857	-0.074019
C	-2.395807	-1.945966	1.696211
C	-4.209811	-2.233792	0.152809
C	-3.295648	-2.779292	1.042117
H	3.281368	-1.548936	-1.469342
H	4.118051	0.428860	-0.443565
H	1.807529	-1.595190	2.056163
H	3.008015	-2.872341	2.113274
H	3.353298	-1.310536	2.843057
H	4.980808	-2.941770	0.609568
H	5.403102	-1.532865	-0.362089
H	5.557535	-1.470974	1.392848
H	0.811055	-2.078530	0.193283
H	-1.058508	-2.397753	-2.669596
H	-1.564785	-0.882048	-1.962150
H	-1.233683	-2.271055	-0.917470
H	1.287984	-1.347253	-3.731259
H	1.965088	-0.050315	-2.749540
H	0.317067	0.057470	-3.359878
H	1.769581	3.970943	-0.528888
H	1.497341	3.485437	1.141294
H	-1.043781	2.759647	1.732297
H	0.055674	2.245327	-2.412777
H	-4.144438	1.725493	-0.375868
H	-3.674325	1.973335	1.293476
H	-1.705493	0.058747	1.976677
H	-4.949838	-0.442821	-0.767782
H	-1.673349	-2.362352	2.386620
H	-4.910732	-2.874480	-0.366652
H	-3.278688	-3.846430	1.221388

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	1.335653
O1	C14	1.436827
O2	C10	1.209528
O3	C17	1.353202
O3	C18	1.358368
C4	C7	1.509900
C4	C8	1.512315
C4	C6	1.507035
C4	C5	1.494338
C5	C6	1.537395
C5	H26	1.085931
C5	C9	1.483356
C6	C10	1.472712
C6	H27	1.084149
C7	H29	1.091601
C7	H28	1.085981
C7	H30	1.091093
C8	H31	1.091514
C8	H32	1.090717
C8	H33	1.091668
C9	C11	1.337234
C9	H34	1.085811
C11	C13	1.498829
C11	C12	1.496863
C12	H37	1.089279
C12	H35	1.093522
C12	H36	1.092091
C13	H40	1.090810
C13	H39	1.088483
C13	H38	1.093081
C14	H42	1.091181
C14	H41	1.088562
C14	C15	1.489851
C15	C17	1.353465
C15	C16	1.429649
C16	H43	1.078714
C16	C18	1.351950
C17	H44	1.078678
C18	C19	1.483035
C19	H46	1.092048
C19	C20	1.514486
C19	H45	1.091948
C20	C21	1.394328
C20	C22	1.390106
C21	C23	1.386526
C21	H47	1.083885
C22	H48	1.083569
C22	C24	1.390716
C23	H49	1.082584
C23	C25	1.389959
C24	C25	1.387131
C24	H50	1.082410
C25	H51	1.082224

Solvation input


CPCM Dielectric	-0.03173321Eh
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	-1079.73402045	Eh
Nuclear Repulsion	2282.81680053	Eh
Electronic Energy	-3362.55082098	Eh
One Electron Energy	-6006.25807432	Eh
Two Electron Energy	2643.70725334	Eh
Potential Energy	-2154.60894726	Eh
Kinetic Energy	1074.87492681	Eh
Virial Ratio	2.00452061
Dispersion correction	-0.030498065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27175	-8.82401	0.44774
y	-14.41679	14.59823	0.18145
z	-3.17944	2.38828	-0.79116
μ [Debye]			2.35625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73402045	Eh
Final Single Point Energy	-1079.76451851
CPCM Dielectric	-0.03173321	Eh
Nuclear Repulsion	2282.81680053	Eh
Dispersion correction	-0.030498065	Eh

Report data

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