Empenthrin-EZ_CONF228_water

Title:	Empenthrin-EZ_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413131
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_CONF228_water
O	-0.737774	0.243189	-0.050789
O	0.263583	0.180842	1.946090
C	2.508841	1.750421	0.334229
C	2.903703	0.336069	0.575638
C	1.544062	0.628595	-0.029649
C	2.227186	2.646783	1.513453
C	3.099960	2.485393	-0.844033
C	3.940681	-0.356965	-0.231376
C	0.330895	0.338590	0.748185
C	3.899901	-1.646161	-0.576857
C	2.770225	-2.561603	-0.217218
C	5.001454	-2.275160	-1.373153
C	-1.988895	-0.148025	0.540336
C	-3.075986	0.140859	-0.465773
C	-1.935544	-1.568243	0.887132
C	-2.975250	-0.564236	-1.782128
C	-4.062185	0.962192	-0.101150
C	-5.265013	1.333055	-0.908551
C	-1.906411	-2.739580	1.151342
C	-6.469858	0.465060	-0.550051
H	2.853715	0.031934	1.618692
H	1.444051	0.446150	-1.093463
H	3.139136	3.176475	1.794162
H	1.476983	3.398805	1.262636
H	1.884160	2.105315	2.392273
H	2.444737	3.300996	-1.154220
H	4.065019	2.921164	-0.578759
H	3.252626	1.837899	-1.707241
H	4.801267	0.233382	-0.533876
H	2.044577	-2.111848	0.457844
H	2.236950	-2.884593	-1.115057
H	3.148687	-3.469601	0.257524
H	5.462158	-3.097830	-0.820702
H	4.616665	-2.704948	-2.301360
H	5.782861	-1.560413	-1.629416
H	-2.170518	0.434239	1.447213
H	-3.057842	-1.645718	-1.652604
H	-3.757407	-0.260187	-2.473629
H	-2.016644	-0.377424	-2.268889
H	-4.027775	1.381757	0.900797
H	-5.065456	1.253995	-1.977748
H	-5.507714	2.380258	-0.715591
H	-1.878727	-3.775597	1.406137
H	-7.356680	0.783441	-1.098766
H	-6.282875	-0.581359	-0.793619
H	-6.700385	0.522396	0.514446

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	C9	1.337727
O1	C13	1.437978
O2	C9	1.210121
C3	C4	1.488148
C3	C6	1.507768
C3	C7	1.509274
C3	C5	1.523712
C4	C5	1.516762
C4	H21	1.087639
C4	C8	1.485561
C5	C9	1.470001
C5	H22	1.083969
C6	H24	1.091444
C6	H25	1.087740
C6	H23	1.091340
C7	H27	1.091607
C7	H28	1.089809
C7	H26	1.091211
C8	H29	1.086565
C8	C10	1.335308
C10	C11	1.497846
C10	C12	1.497714
C11	H30	1.088372
C11	H32	1.092279
C11	H31	1.093078
C12	H35	1.089555
C12	H33	1.092811
C12	H34	1.092863
C13	C14	1.509131
C13	C15	1.462919
C13	H36	1.092906
C14	C16	1.496695
C14	C17	1.334214
C15	C19	1.201119
C16	H37	1.092338
C16	H39	1.091220
C16	H38	1.087377
C17	H40	1.086792
C17	C18	1.495403
C18	C20	1.527609
C18	H41	1.090530
C18	H42	1.092141
C19	H43	1.067248
C20	H46	1.090681
C20	H44	1.090371
C20	H45	1.090541

Solvation input


CPCM Dielectric	-0.02555729Eh
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	-851.99856401	Eh
Nuclear Repulsion	1539.85595506	Eh
Electronic Energy	-2391.85451907	Eh
One Electron Energy	-4213.46325134	Eh
Two Electron Energy	1821.60873227	Eh
Potential Energy	-1699.99319485	Eh
Kinetic Energy	847.99463083	Eh
Virial Ratio	2.00472165
Dispersion correction	-0.020305641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78820	-0.98459	-0.19639
y	1.70398	-1.56793	0.13605
z	-9.61796	8.31023	-1.30773
μ [Debye]			3.37900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99856401	Eh
Final Single Point Energy	-852.01886965
CPCM Dielectric	-0.02555729	Eh
Nuclear Repulsion	1539.85595506	Eh
Dispersion correction	-0.020305641	Eh

Report data

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