Empenthrin-EZ_CONF182_water

Title:	Empenthrin-EZ_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419961
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_CONF182_water
O	-0.828941	-1.194809	-0.266499
O	-0.428227	-1.831967	1.836808
C	2.111180	-1.709002	-0.871162
C	1.925646	-0.273824	-0.504182
C	1.414171	-1.370417	0.435060
C	1.352476	-2.263183	-2.053990
C	3.466890	-2.357569	-0.711184
C	3.013581	0.609869	-0.043804
C	-0.015868	-1.502815	0.746737
C	2.950159	1.941544	0.070024
C	1.738715	2.768956	-0.237436
C	4.128245	2.724276	0.566392
C	-2.227987	-1.133572	-0.006324
C	-2.651709	0.161805	0.668277
C	-2.889902	-1.272376	-1.301195
C	-4.028861	0.082867	1.248395
C	-1.844984	1.221301	0.694471
C	-2.115536	2.558521	1.306799
C	-3.467472	-1.368158	-2.349223
C	-2.129741	3.664200	0.254955
H	1.135478	0.219750	-1.058894
H	2.021420	-1.540304	1.316710
H	0.462618	-1.693279	-2.308972
H	2.002864	-2.252964	-2.930537
H	1.056332	-3.299279	-1.880558
H	4.105335	-2.123801	-1.565034
H	3.987697	-2.044889	0.192792
H	3.360246	-3.442694	-0.666014
H	3.941139	0.125645	0.246189
H	0.963052	2.230133	-0.778036
H	1.292807	3.146807	0.687231
H	2.009149	3.646105	-0.829653
H	4.465640	3.442531	-0.185282
H	3.864096	3.307782	1.452196
H	4.971685	2.083827	0.823181
H	-2.529709	-1.977040	0.625262
H	-4.754182	-0.241661	0.498563
H	-4.065800	-0.650999	2.057292
H	-4.374566	1.034167	1.644951
H	-0.871535	1.149599	0.217078
H	-1.324486	2.773497	2.031559
H	-3.052566	2.568639	1.863788
H	-3.976416	-1.453120	-3.283531
H	-2.938453	3.516738	-0.461785
H	-2.268697	4.641511	0.718393
H	-1.192948	3.694373	-0.304234

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	1.424349
O1	C9	1.335141
O2	C9	1.211047
C3	C7	1.511351
C3	C6	1.510573
C3	C4	1.492928
C3	C5	1.518775
C4	C5	1.531763
C4	H21	1.084291
C4	C8	1.475284
C5	H22	1.083937
C5	C9	1.469586
C6	H24	1.091533
C6	H25	1.091455
C6	H23	1.087039
C7	H27	1.089120
C7	H28	1.091288
C7	H26	1.091476
C8	H29	1.085787
C8	C10	1.338035
C10	C12	1.498979
C10	C11	1.498913
C11	H30	1.088224
C11	H32	1.092358
C11	H31	1.093899
C12	H35	1.089728
C12	H34	1.093116
C12	H33	1.093041
C13	H36	1.096073
C13	C15	1.460852
C13	C14	1.520733
C14	C16	1.496434
C14	C17	1.331925
C15	C19	1.200468
C16	H39	1.087079
C16	H37	1.092546
C16	H38	1.092812
C17	C18	1.495427
C17	H40	1.086576
C18	H41	1.094190
C18	H42	1.090121
C18	C20	1.526140
C19	H43	1.067321
C20	H46	1.091414
C20	H44	1.090631
C20	H45	1.090514

Solvation input


CPCM Dielectric	-0.02740330Eh
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	-851.99588581	Eh
Nuclear Repulsion	1595.82132930	Eh
Electronic Energy	-2447.81721511	Eh
One Electron Energy	-4324.83624450	Eh
Two Electron Energy	1877.01902939	Eh
Potential Energy	-1699.96980922	Eh
Kinetic Energy	847.97392341	Eh
Virial Ratio	2.00474303
Dispersion correction	-0.022539300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.02615	-7.77215	0.25401
y	15.91747	-15.02121	0.89626
z	-1.57424	0.61354	-0.96070
μ [Debye]			3.40140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99588581	Eh
Final Single Point Energy	-852.01842511
CPCM Dielectric	-0.0274033	Eh
Nuclear Repulsion	1595.8213293	Eh
Dispersion correction	-0.022539300	Eh

Report data

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