Cyphenothrin_RR_CONF519_gas

Title:	Cyphenothrin_RR_CONF519_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458498
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_CONF519_gas
O	-1.018888	1.674979	0.381587
O	-1.779728	2.833609	-1.372659
O	-1.085370	-3.546148	-0.530812
N	-2.520835	0.587783	3.113577
C	1.453415	3.457443	0.268050
C	1.731822	2.168364	-0.445601
C	0.516547	2.994280	-0.831784
C	1.053061	3.410863	1.723991
C	2.282108	4.678651	-0.058186
C	2.827170	2.014391	-1.422229
C	-0.868713	2.517694	-0.658021
C	3.730374	1.032379	-1.467522
C	3.796703	-0.112324	-0.502629
C	4.789001	1.011160	-2.529061
C	-2.305444	1.095503	0.558918
C	-2.449819	-0.151885	-0.276585
C	-2.416255	0.812278	1.991987
C	-1.691555	-1.275007	0.040025
C	-3.285870	-0.148891	-1.379897
C	-1.777316	-2.402074	-0.762400
C	-3.371952	-1.289427	-2.167795
C	-2.623448	-2.410781	-1.869053
C	-0.123208	-3.571378	0.444656
C	-0.394014	-4.231293	1.631898
C	1.113296	-2.981586	0.223871
C	0.589439	-4.307951	2.607357
C	2.086126	-3.059482	1.208388
C	1.828227	-3.721007	2.400693
H	1.500594	1.285049	0.138473
H	0.606429	3.549879	-1.758559
H	0.585612	2.475433	2.018091
H	1.941774	3.539976	2.344207
H	0.364887	4.222323	1.968210
H	3.229040	4.650355	0.483238
H	2.513453	4.770142	-1.118245
H	1.753958	5.585553	0.240286
H	2.895517	2.786146	-2.183210
H	4.754867	-0.114636	0.022940
H	3.011480	-0.097066	0.250015
H	3.733261	-1.066152	-1.033975
H	4.709944	1.860346	-3.206639
H	5.788647	1.026211	-2.087500
H	4.726866	0.098933	-3.127969
H	-3.090205	1.811059	0.295715
H	-1.050412	-1.267156	0.913114
H	-3.853497	0.736110	-1.632916
H	-4.024184	-1.299395	-3.030628
H	-2.685262	-3.299878	-2.482642
H	-1.365038	-4.683569	1.784415
H	1.310979	-2.471154	-0.710485
H	0.381544	-4.825076	3.534455
H	3.053328	-2.604773	1.039218
H	2.591680	-3.780613	3.164460

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	1.422134
O1	C11	1.346665
O2	C11	1.200191
O3	C20	1.356955
O3	C23	1.370376
N4	C17	1.148607
C5	C8	1.510701
C5	C9	1.511460
C5	C6	1.499511
C5	C7	1.517194
C6	H29	1.083907
C6	C10	1.475567
C6	C7	1.519266
C7	H30	1.084288
C7	C11	1.475220
C8	H32	1.091398
C8	H33	1.091647
C8	H31	1.086293
C9	H35	1.088860
C9	H36	1.091100
C9	H34	1.091156
C10	C12	1.334982
C10	H37	1.085988
C12	C13	1.498587
C12	C14	1.499335
C13	H38	1.092843
C13	H40	1.093682
C13	H39	1.087787
C14	H43	1.093028
C14	H42	1.092929
C14	H41	1.089256
C15	C16	1.508273
C15	C17	1.464985
C15	H44	1.094142
C16	C19	1.384300
C16	C18	1.391621
C18	H45	1.083241
C18	C20	1.386189
C19	H46	1.081409
C19	C21	1.388890
C20	C22	1.393089
C21	C22	1.380920
C21	H47	1.081659
C22	H48	1.082038
C23	C24	1.385051
C23	C25	1.387639
C24	H49	1.081990
C24	C26	1.387291
C25	C27	1.386268
C25	H50	1.082885
C26	H51	1.081734
C26	C28	1.386293
C27	C28	1.387703
C27	H52	1.082062
C28	H53	1.081551

Total SCF energy

	Value	Units
Total Energy	-1210.08063911	Eh
Nuclear Repulsion	2552.77911489	Eh
Electronic Energy	-3762.85975400	Eh
One Electron Energy	-6716.32004405	Eh
Two Electron Energy	2953.46029006	Eh
Potential Energy	-2414.85474821	Eh
Kinetic Energy	1204.77410910	Eh
Virial Ratio	2.00440459
Dispersion correction	-0.027478286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.36410	-29.09759	1.26651
y	13.17718	-13.31671	-0.13954
z	-3.90990	3.29055	-0.61935
μ [Debye]			3.60103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08063911	Eh
Final Single Point Energy	-1210.10811739
Nuclear Repulsion	2552.77911489	Eh
Dispersion correction	-0.027478286	Eh

Report data

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