Cyphenothrin_RR_CONF75_gas

Title:	Cyphenothrin_RR_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420629
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF75_gas
O	-1.009474	1.227518	0.694076
O	-0.268568	2.200282	-1.190327
O	-1.354125	-3.663880	-0.232505
N	-3.862522	2.625767	1.680216
C	2.426905	0.949558	-0.082524
C	2.442133	2.435826	0.037075
C	1.257282	1.670513	0.578828
C	2.261243	0.319823	-1.443125
C	3.283081	0.127388	0.850355
C	3.372112	3.132384	0.963851
C	-0.046437	1.756052	-0.098391
C	3.067284	4.169755	1.744965
C	1.707027	4.794035	1.805681
C	4.096793	4.801034	2.632974
C	-2.322626	1.134633	0.183079
C	-2.773787	-0.312637	0.142761
C	-3.183768	1.963014	1.032707
C	-1.828490	-1.314941	-0.024763
C	-4.123384	-0.632235	0.210629
C	-2.240920	-2.637024	-0.126277
C	-4.519527	-1.956884	0.112003
C	-3.587264	-2.965092	-0.060843
C	-0.214340	-3.513547	-0.969826
C	-0.239459	-2.994703	-2.258723
C	0.974793	-3.960622	-0.412970
C	0.937078	-2.935084	-2.989178
C	2.143711	-3.900998	-1.157656
C	2.131174	-3.387767	-2.445668
H	2.233242	2.961039	-0.892390
H	1.198461	1.555003	1.655058
H	3.243358	0.155858	-1.890597
H	1.775534	-0.655367	-1.370413
H	1.686762	0.935650	-2.131260
H	4.292664	0.020666	0.448090
H	3.366636	0.571969	1.841846
H	2.866995	-0.874999	0.964600
H	4.395732	2.768135	0.972841
H	0.997222	4.345240	1.115183
H	1.289671	4.725314	2.813339
H	1.767073	5.859079	1.569493
H	4.232047	5.857182	2.387844
H	3.786033	4.762783	3.679981
H	5.065967	4.310520	2.552081
H	-2.360711	1.552990	-0.829391
H	-0.772431	-1.082970	-0.057280
H	-4.867762	0.140504	0.353058
H	-5.570181	-2.206362	0.172456
H	-3.891291	-4.000630	-0.134641
H	-1.169491	-2.650707	-2.693006
H	0.974923	-4.363205	0.591432
H	0.916626	-2.535647	-3.994415
H	3.068897	-4.256163	-0.723325
H	3.044295	-3.341312	-3.023209

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	C15	1.412131
O1	C11	1.354545
O2	C11	1.199586
O3	C20	1.360927
O3	C23	1.365779
N4	C17	1.148571
C5	C7	1.524854
C5	C9	1.509723
C5	C8	1.508392
C5	C6	1.491150
C6	C7	1.510984
C6	H29	1.087837
C6	C10	1.486260
C7	H30	1.084008
C7	C11	1.471607
C8	H31	1.091634
C8	H32	1.091877
C8	H33	1.087567
C9	H35	1.089811
C9	H34	1.092000
C9	H36	1.091311
C10	C12	1.333866
C10	H37	1.086534
C12	C13	1.497902
C12	C14	1.498987
C13	H39	1.092833
C13	H40	1.092570
C13	H38	1.087211
C14	H41	1.092626
C14	H43	1.089241
C14	H42	1.092821
C15	H44	1.096161
C15	C16	1.516497
C15	C17	1.466168
C16	C18	1.387899
C16	C19	1.388582
C18	H45	1.081725
C18	C20	1.388635
C19	H46	1.082363
C19	C21	1.386128
C20	C22	1.387282
C21	C22	1.384006
C21	H47	1.081558
C22	H48	1.081766
C23	C24	1.389635
C23	C25	1.387084
C24	H49	1.082541
C24	C26	1.386131
C25	H50	1.082080
C25	C27	1.387257
C26	H51	1.081882
C26	C28	1.387873
C27	H52	1.082014
C27	C28	1.386556
C28	H53	1.081435

Total SCF energy

	Value	Units
Total Energy	-1210.08210431	Eh
Nuclear Repulsion	2538.74019022	Eh
Electronic Energy	-3748.82229454	Eh
One Electron Energy	-6688.15057374	Eh
Two Electron Energy	2939.32827920	Eh
Potential Energy	-2414.84107764	Eh
Kinetic Energy	1204.75897333	Eh
Virial Ratio	2.00441842
Dispersion correction	-0.028370965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.81425	-28.48594	1.32831
y	13.13068	-14.04476	-0.91408
z	3.54516	-3.98426	-0.43910
μ [Debye]			4.24775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08210431	Eh
Final Single Point Energy	-1210.11047528
Nuclear Repulsion	2538.74019022	Eh
Dispersion correction	-0.028370965	Eh

Report data

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