Empenthrin-EZ_CONF55_gas

Title:	Empenthrin-EZ_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459118
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF55_gas
O	-0.751121	-0.844423	-0.206917
O	-0.018913	-0.051889	1.756511
C	1.793253	1.660919	-0.184049
C	2.591286	0.593589	0.486066
C	1.306280	0.219898	-0.217310
C	1.083243	2.687968	0.664076
C	2.270340	2.207318	-1.508644
C	3.900073	0.138334	-0.050098
C	0.139948	-0.214180	0.576317
C	4.326627	-1.124788	-0.083972
C	3.519451	-2.283272	0.416971
C	5.674069	-1.478032	-0.637104
C	-1.960872	-1.255403	0.413410
C	-2.977025	-0.132511	0.542755
C	-2.508562	-2.346054	-0.388281
C	-3.997835	-0.395551	1.604566
C	-2.923525	0.932770	-0.251320
C	-3.861954	2.097269	-0.277382
C	-3.000329	-3.240241	-1.017805
C	-4.675630	2.131119	-1.570319
H	2.506991	0.588254	1.570520
H	1.404918	-0.273832	-1.177440
H	0.191270	3.063322	0.158364
H	0.778897	2.300742	1.633238
H	1.744849	3.538516	0.838659
H	2.979990	3.023306	-1.356133
H	2.762629	1.450589	-2.119254
H	1.432013	2.604314	-2.083481
H	4.566146	0.914285	-0.417284
H	3.283132	-2.974313	-0.396462
H	4.088530	-2.856356	1.152792
H	2.584682	-1.983283	0.884265
H	6.209706	-0.603304	-1.003667
H	6.296259	-1.960775	0.120310
H	5.583479	-2.187949	-1.463181
H	-1.744862	-1.640442	1.417407
H	-3.527816	-0.411503	2.590903
H	-4.789644	0.348771	1.624800
H	-4.470023	-1.369855	1.458598
H	-2.133816	0.977711	-0.995759
H	-3.280247	3.020384	-0.196269
H	-4.535341	2.092055	0.580227
H	-3.428786	-4.029926	-1.586256
H	-5.322715	3.007869	-1.607095
H	-4.026884	2.161873	-2.446534
H	-5.302446	1.243941	-1.658477

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	1.420284
O1	C9	1.343378
O2	C9	1.201846
C3	C5	1.521444
C3	C6	1.509391
C3	C4	1.491678
C3	C7	1.510204
C4	C5	1.511828
C4	H21	1.087738
C4	C8	1.485817
C5	H22	1.084135
C5	C9	1.476007
C6	H24	1.087127
C6	H25	1.091620
C6	H23	1.091903
C7	H27	1.089877
C7	H28	1.091254
C7	H26	1.092108
C8	C10	1.333631
C8	H29	1.086544
C10	C11	1.498186
C10	C12	1.498778
C11	H32	1.087267
C11	H31	1.092570
C11	H30	1.093187
C12	H35	1.092974
C12	H33	1.089231
C12	H34	1.092629
C13	C14	1.519929
C13	C15	1.460203
C13	H36	1.096780
C14	C16	1.496224
C14	C17	1.329752
C15	C19	1.199044
C16	H37	1.092718
C16	H39	1.092491
C16	H38	1.086916
C17	C18	1.495789
C17	H40	1.086209
C18	H41	1.094122
C18	H42	1.090399
C18	C20	1.528038
C19	H43	1.063162
C20	H45	1.090674
C20	H44	1.090304
C20	H46	1.089842

Total SCF energy

	Value	Units
Total Energy	-851.99340700	Eh
Nuclear Repulsion	1560.94756255	Eh
Electronic Energy	-2412.94096955	Eh
One Electron Energy	-4254.74673093	Eh
Two Electron Energy	1841.80576138	Eh
Potential Energy	-1700.00521938	Eh
Kinetic Energy	848.01181238	Eh
Virial Ratio	2.00469521
Dispersion correction	-0.020946804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60539	-3.57794	0.02745
y	9.57243	-9.49096	0.08147
z	-4.39796	3.88536	-0.51261
μ [Debye]			1.32114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.993407	Eh
Final Single Point Energy	-852.0143538
Nuclear Repulsion	1560.94756255	Eh
Dispersion correction	-0.020946804	Eh

Report data

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