Cyphenothrin_RS_CONF34_gas

Title:	Cyphenothrin_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458955
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF34_gas
O	-2.658414	3.228260	-1.034415
O	-1.861893	-1.910878	0.159630
O	-2.646575	-0.205564	1.372844
O	3.041010	-0.645016	-0.893308
N	-0.362622	-4.764357	0.894945
C	-3.623720	0.968528	-1.239366
C	-4.764655	0.079959	-0.885956
C	-3.357119	-0.492999	-0.899085
C	-3.138526	2.079206	-0.360020
C	-1.728345	2.466442	-0.278723
C	-5.528874	0.252809	0.403852
C	-5.642896	-0.387845	-2.024061
C	-2.621834	-0.811594	0.334973
C	-1.221722	3.120742	0.979443
C	-0.672230	1.740222	-1.069976
C	-0.994649	-2.252270	1.234432
C	0.229996	-1.368581	1.254338
C	-0.645874	-3.659611	1.027986
C	1.134773	-1.421392	0.203965
C	0.415970	-0.470714	2.296227
C	2.227541	-0.564286	0.190009
C	1.513890	0.373600	2.276233
C	2.420830	0.340349	1.229222
C	4.298308	-0.103939	-0.834014
C	4.600424	0.960775	-1.666867
C	5.259032	-0.640518	0.012191
C	5.883114	1.490309	-1.656097
C	6.533873	-0.097670	0.020185
C	6.850356	0.968055	-0.811304
H	-3.511255	1.190358	-2.295944
H	-3.121484	-1.144412	-1.732184
H	-3.761429	2.299359	0.505409
H	-6.010932	-0.685580	0.682363
H	-4.917644	0.566850	1.244341
H	-6.316041	0.995704	0.264048
H	-5.083792	-0.505933	-2.952998
H	-6.440612	0.333179	-2.209614
H	-6.106700	-1.347594	-1.791126
H	-2.017736	3.640918	1.511545
H	-0.437836	3.845661	0.752590
H	-0.800885	2.368044	1.646507
H	-1.070589	1.251336	-1.957386
H	-0.188899	0.982899	-0.452433
H	0.102785	2.437480	-1.393759
H	-1.517879	-2.175332	2.192756
H	1.003169	-2.120798	-0.613224
H	-0.299100	-0.418719	3.105748
H	1.663686	1.079863	3.081746
H	3.264251	1.017552	1.225481
H	3.838046	1.362196	-2.321613
H	5.011564	-1.477351	0.652905
H	6.123149	2.318775	-2.309115
H	7.285505	-0.514807	0.677119
H	7.848082	1.385387	-0.803906

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	C10	1.420023
O1	C9	1.416207
O2	C13	1.347843
O2	C16	1.422624
O3	C13	1.202107
O4	C24	1.370065
O4	C21	1.357138
N5	C18	1.148214
C6	H30	1.085456
C6	C9	1.497421
C6	C7	1.488686
C6	C8	1.524116
C7	C8	1.519740
C7	C12	1.511764
C7	C11	1.509143
C8	H31	1.083474
C8	C13	1.471410
C9	C10	1.464640
C9	H32	1.088780
C10	C14	1.505907
C10	C15	1.506272
C11	H33	1.091111
C11	H35	1.091362
C11	H34	1.085654
C12	H37	1.091172
C12	H36	1.090626
C12	H38	1.091096
C14	H39	1.089658
C14	H41	1.090244
C14	H40	1.091534
C15	H42	1.088667
C15	H44	1.091628
C15	H43	1.090186
C16	C18	1.464538
C16	H45	1.094566
C16	C17	1.510317
C17	C19	1.387333
C17	C20	1.387906
C19	H46	1.083645
C19	C21	1.388873
C20	H47	1.081366
C20	C22	1.385169
C21	C23	1.391290
C22	C23	1.385597
C22	H48	1.081710
C23	H49	1.081655
C24	C26	1.388154
C24	C25	1.385112
C25	C27	1.387738
C25	H50	1.082151
C26	C28	1.385629
C26	H51	1.082610
C27	H52	1.081853
C27	C29	1.386355
C28	H53	1.081904
C28	C29	1.388274
C29	H54	1.081516

Total SCF energy

	Value	Units
Total Energy	-1285.30226560	Eh
Nuclear Repulsion	2735.81034070	Eh
Electronic Energy	-4021.11260630	Eh
One Electron Energy	-7185.24871921	Eh
Two Electron Energy	3164.13611292	Eh
Potential Energy	-2565.05106600	Eh
Kinetic Energy	1279.74880040	Eh
Virial Ratio	2.00433950
Dispersion correction	-0.030923365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.72214	15.10289	0.38076
y	16.33015	-15.33321	0.99693
z	-3.07277	3.26912	0.19634
μ [Debye]			2.75806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.3022656	Eh
Final Single Point Energy	-1285.33318897
Nuclear Repulsion	2735.8103407	Eh
Dispersion correction	-0.030923365	Eh

Report data

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