Empenthrin-EZ_CONF25_gas

Title:	Empenthrin-EZ_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420077
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_CONF25_gas
O	-1.078931	-1.099141	-0.407450
O	-0.203048	-0.587952	1.589668
C	1.737635	1.072006	-0.256293
C	2.429429	-0.143921	0.285063
C	1.096954	-0.299444	-0.398559
C	1.179919	2.083981	0.714513
C	2.256154	1.690905	-1.531295
C	3.645674	-0.710948	-0.345987
C	-0.094061	-0.664528	0.395757
C	4.892707	-0.531168	0.091802
C	5.236460	0.301393	1.289235
C	6.060492	-1.168870	-0.597567
C	-2.323346	-1.371085	0.222368
C	-3.113908	-0.111696	0.539683
C	-3.081898	-2.240661	-0.671279
C	-4.071923	-0.297045	1.673224
C	-2.935882	0.999983	-0.167775
C	-3.639143	2.308527	0.004069
C	-3.745610	-2.952553	-1.371271
C	-4.568408	2.608838	-1.171209
H	2.374660	-0.240645	1.365395
H	1.104929	-0.704561	-1.405112
H	1.937623	2.840410	0.927884
H	0.313555	2.597304	0.291585
H	0.875364	1.642703	1.660185
H	2.612543	0.947832	-2.243603
H	1.474996	2.275434	-2.020676
H	3.090895	2.360880	-1.317310
H	3.497659	-1.327353	-1.228150
H	4.371428	0.789121	1.733816
H	5.715518	-0.305097	2.062037
H	5.952866	1.081887	1.021101
H	6.772760	-0.415399	-0.943148
H	6.608178	-1.824964	0.083672
H	5.754659	-1.762220	-1.458281
H	-2.147313	-1.910902	1.160693
H	-3.529292	-0.476115	2.604604
H	-4.722287	0.560842	1.823837
H	-4.712323	-1.165582	1.501884
H	-2.218056	0.979221	-0.983077
H	-2.889234	3.102182	0.078528
H	-4.203078	2.342136	0.936814
H	-4.326334	-3.577412	-2.005943
H	-5.036747	3.587662	-1.064402
H	-4.026286	2.603291	-2.117780
H	-5.359149	1.861839	-1.242862

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	1.343130
O1	C13	1.420983
O2	C9	1.201318
C3	C4	1.500041
C3	C6	1.509174
C3	C7	1.509148
C3	C5	1.520390
C4	C5	1.505661
C4	H21	1.086035
C4	C8	1.482901
C5	H22	1.085049
C5	C9	1.477410
C6	H25	1.087095
C6	H23	1.091708
C6	H24	1.092225
C7	H28	1.091535
C7	H26	1.089290
C7	H27	1.091502
C8	C10	1.333818
C8	H29	1.086313
C10	C12	1.498538
C10	C11	1.498389
C11	H32	1.092842
C11	H30	1.088031
C11	H31	1.092955
C12	H35	1.089232
C12	H33	1.092918
C12	H34	1.092935
C13	C14	1.520440
C13	C15	1.459510
C13	H36	1.096742
C14	C17	1.329669
C14	C16	1.495681
C15	C19	1.198871
C16	H37	1.092695
C16	H39	1.092623
C16	H38	1.087027
C17	C18	1.495458
C17	H40	1.086473
C18	H41	1.094439
C18	H42	1.090489
C18	C20	1.528070
C19	H43	1.063249
C20	H45	1.090836
C20	H44	1.090342
C20	H46	1.090144

Total SCF energy

	Value	Units
Total Energy	-851.99377106	Eh
Nuclear Repulsion	1546.51703671	Eh
Electronic Energy	-2398.51080778	Eh
One Electron Energy	-4225.86579727	Eh
Two Electron Energy	1827.35498949	Eh
Potential Energy	-1700.00805644	Eh
Kinetic Energy	848.01428538	Eh
Virial Ratio	2.00469271
Dispersion correction	-0.020773164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65906	-8.49044	0.16862
y	15.22280	-14.82688	0.39591
z	-0.94137	0.55653	-0.38485
μ [Debye]			1.46740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99377106	Eh
Final Single Point Energy	-852.01454423
Nuclear Repulsion	1546.51703671	Eh
Dispersion correction	-0.020773164	Eh

Report data

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