Empenthrin-EZ_CONF146_water

Title:	Empenthrin-EZ_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419965
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF146_water
O	-0.662297	-0.898509	-0.213528
O	-0.134283	0.651356	1.314282
C	1.953847	1.540771	-0.849468
C	2.637599	0.684755	0.157157
C	1.361768	0.181182	-0.495348
C	1.280859	2.814387	-0.400289
C	2.529992	1.638445	-2.241419
C	3.923436	-0.005514	-0.125437
C	0.138986	0.038992	0.306860
C	4.253577	-1.215772	0.332580
C	3.348284	-2.048244	1.186605
C	5.573947	-1.843889	0.007705
C	-1.951689	-1.098330	0.396662
C	-2.939392	-0.090739	-0.131359
C	-2.343756	-2.463349	0.060077
C	-3.229655	-0.124068	-1.603329
C	-3.520271	0.762085	0.711844
C	-4.535339	1.793274	0.317211
C	-2.697264	-3.577350	-0.214508
C	-5.120305	2.532155	1.511061
H	2.499530	1.005641	1.187348
H	1.487907	-0.579883	-1.256800
H	0.972377	2.793352	0.641915
H	1.973932	3.649632	-0.516071
H	0.402510	3.032199	-1.010844
H	2.958862	0.698011	-2.586466
H	1.757144	1.931558	-2.953990
H	3.314584	2.396810	-2.277132
H	4.643678	0.532025	-0.736329
H	3.860390	-2.352135	2.102998
H	2.430876	-1.537196	1.472561
H	3.071909	-2.971134	0.669338
H	6.137973	-2.064045	0.917467
H	5.433654	-2.798367	-0.506082
H	6.189326	-1.206255	-0.626498
H	-1.870781	-1.015816	1.483970
H	-4.146596	-0.679868	-1.815647
H	-3.362412	0.880274	-2.006360
H	-2.429907	-0.599611	-2.171244
H	-3.254096	0.714027	1.764875
H	-5.340247	1.320687	-0.253534
H	-4.078190	2.512652	-0.370470
H	-3.006838	-4.570418	-0.453698
H	-5.625297	1.847265	2.193593
H	-4.344048	3.049567	2.076474
H	-5.849032	3.277443	1.192473

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	C13	1.440414
O1	C9	1.338569
O2	C9	1.210192
C3	C5	1.524612
C3	C7	1.509639
C3	C6	1.508898
C3	C4	1.487808
C4	C5	1.518912
C4	H21	1.087807
C4	C8	1.486508
C5	H22	1.083947
C5	C9	1.469337
C6	H23	1.087103
C6	H24	1.091508
C6	H25	1.091658
C7	H28	1.091777
C7	H26	1.089680
C7	H27	1.091314
C8	C10	1.335476
C8	H29	1.086686
C10	C11	1.497305
C10	C12	1.497816
C11	H30	1.092876
C11	H31	1.088383
C11	H32	1.093469
C12	H34	1.093018
C12	H35	1.089716
C12	H33	1.092822
C13	H36	1.093432
C13	C14	1.506520
C13	C15	1.459549
C14	C16	1.500686
C14	C17	1.332562
C15	C19	1.200568
C16	H37	1.093057
C16	H39	1.090076
C16	H38	1.090303
C17	H40	1.087213
C17	C18	1.499816
C18	H42	1.095169
C18	H41	1.094059
C18	C20	1.520989
C19	H43	1.067348
C20	H45	1.090863
C20	H46	1.089952
C20	H44	1.090844

Solvation input


CPCM Dielectric	-0.02410443Eh
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	-851.99697932	Eh
Nuclear Repulsion	1549.84478315	Eh
Electronic Energy	-2401.84176247	Eh
One Electron Energy	-4233.45997188	Eh
Two Electron Energy	1831.61820941	Eh
Potential Energy	-1699.97938978	Eh
Kinetic Energy	847.98241046	Eh
Virial Ratio	2.00473426
Dispersion correction	-0.020454934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65926	-3.59136	0.06790
y	8.72489	-8.94591	-0.22102
z	-3.66019	2.71819	-0.94200
μ [Debye]			2.46545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99697932	Eh
Final Single Point Energy	-852.01743425
CPCM Dielectric	-0.02410443	Eh
Nuclear Repulsion	1549.84478315	Eh
Dispersion correction	-0.020454934	Eh

Report data

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