Cyphenothrin_RR_CONF366_gas

Title:	Cyphenothrin_RR_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458443
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF366_gas
O	-0.930413	1.844682	-0.367448
O	1.066716	0.835280	-0.353423
O	-0.960340	-3.772172	0.665393
N	-3.453097	1.746875	-2.502678
C	1.503209	2.650976	2.169437
C	2.207947	3.246793	0.990789
C	0.742280	2.866767	0.871902
C	1.892290	1.259948	2.607361
C	1.087148	3.528859	3.326498
C	2.597172	4.665859	0.913932
C	0.361717	1.739920	0.003788
C	3.682385	5.170140	0.321386
C	4.727976	4.366492	-0.389955
C	3.939628	6.648093	0.326825
C	-1.456628	0.766958	-1.130986
C	-1.911540	-0.360055	-0.235553
C	-2.573970	1.328400	-1.893821
C	-1.222851	-1.562389	-0.241932
C	-2.986194	-0.169007	0.626771
C	-1.627681	-2.586834	0.606546
C	-3.368124	-1.189900	1.477934
C	-2.698028	-2.404654	1.467130
C	-0.650900	-4.435932	-0.487280
C	-1.490659	-4.439573	-1.593946
C	0.528770	-5.166802	-0.495946
C	-1.135002	-5.177708	-2.712716
C	0.866140	-5.906126	-1.618385
C	0.041086	-5.912132	-2.733243
H	2.867230	2.550794	0.484680
H	0.026368	3.680646	0.888637
H	2.255124	0.640085	1.791823
H	2.685174	1.325056	3.354218
H	1.046948	0.745846	3.068218
H	0.706122	4.500402	3.015387
H	0.299778	3.042056	3.903823
H	1.931011	3.703593	3.995749
H	1.919950	5.371348	1.385408
H	4.533756	3.296925	-0.398869
H	4.819479	4.692501	-1.428714
H	5.707179	4.520363	0.069587
H	3.160119	7.200822	0.849511
H	4.893825	6.878976	0.806809
H	4.002183	7.038576	-0.691948
H	-0.714149	0.399919	-1.846155
H	-0.367139	-1.698479	-0.891377
H	-3.525539	0.769621	0.629460
H	-4.204838	-1.048001	2.148318
H	-2.997751	-3.210927	2.123232
H	-2.417398	-3.880561	-1.585986
H	1.169506	-5.155820	0.375662
H	-1.790889	-5.180695	-3.572988
H	1.785826	-6.475895	-1.621313
H	0.310675	-6.486449	-3.608919

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	C11	1.348477
O1	C15	1.421753
O2	C11	1.201248
O3	C23	1.365645
O3	C20	1.361555
N4	C17	1.148343
C5	C9	1.510819
C5	C7	1.519597
C5	C6	1.496952
C5	C8	1.509344
C6	C7	1.518793
C6	H29	1.084073
C6	C10	1.473483
C7	C11	1.472493
C7	H30	1.084071
C8	H33	1.091464
C8	H32	1.091192
C8	H31	1.086729
C9	H36	1.091116
C9	H34	1.088975
C9	H35	1.090978
C10	H37	1.085649
C10	C12	1.335327
C12	C13	1.498371
C12	C14	1.500183
C13	H39	1.092554
C13	H40	1.092563
C13	H38	1.087094
C14	H42	1.092787
C14	H43	1.092835
C14	H41	1.089194
C15	H44	1.094285
C15	C17	1.464782
C15	C16	1.509604
C16	C19	1.391037
C16	C18	1.385619
C18	H45	1.082840
C18	C20	1.390428
C19	C21	1.382958
C19	H46	1.082554
C20	C22	1.385438
C21	H47	1.081499
C21	C22	1.387362
C22	H48	1.081841
C23	C25	1.387756
C23	C24	1.389215
C24	C26	1.386716
C24	H49	1.082314
C25	H50	1.081834
C25	C27	1.385744
C26	C28	1.386717
C26	H51	1.081788
C27	H52	1.081882
C27	C28	1.386960
C28	H53	1.081354

Total SCF energy

	Value	Units
Total Energy	-1210.08397671	Eh
Nuclear Repulsion	2432.39919135	Eh
Electronic Energy	-3642.48316806	Eh
One Electron Energy	-6475.74763352	Eh
Two Electron Energy	2833.26446547	Eh
Potential Energy	-2414.85960613	Eh
Kinetic Energy	1204.77562942	Eh
Virial Ratio	2.00440609
Dispersion correction	-0.024370208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.11587	-25.16911	0.94676
y	24.18175	-24.25770	-0.07595
z	12.18861	-11.22565	0.96296
μ [Debye]			3.43792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08397671	Eh
Final Single Point Energy	-1210.10834692
Nuclear Repulsion	2432.39919135	Eh
Dispersion correction	-0.024370208	Eh

Report data

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