Cyphenothrin_RR_CONF371_gas

Title:	Cyphenothrin_RR_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420734
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_CONF371_gas
O	-1.347447	2.177025	0.232254
O	0.235504	1.510189	-1.200378
O	-1.507212	-3.322069	-1.537735
N	-4.649287	2.184261	0.235644
C	2.074549	2.507312	1.181104
C	2.114145	3.479636	0.044106
C	0.778376	3.028106	0.575108
C	2.510248	1.082435	0.940852
C	2.369734	2.996186	2.578153
C	2.505926	4.904823	0.205545
C	-0.085827	2.160055	-0.243818
C	3.746842	5.341907	0.422603
C	4.931688	4.433945	0.545688
C	4.046529	6.804410	0.552867
C	-2.271793	1.312570	-0.410457
C	-2.098233	-0.123385	0.022931
C	-3.598262	1.813149	-0.041105
C	-1.850215	-1.097031	-0.927152
C	-2.172238	-0.457156	1.370849
C	-1.698317	-2.422827	-0.538095
C	-2.009015	-1.777927	1.747689
C	-1.777061	-2.769225	0.804173
C	-0.923601	-4.529482	-1.267782
C	-1.624101	-5.680312	-1.591127
C	0.357108	-4.603589	-0.735508
C	-1.032450	-6.918324	-1.386174
C	0.933317	-5.846350	-0.526944
C	0.242884	-7.006570	-0.849915
H	2.370576	3.033487	-0.914256
H	0.239673	3.730329	1.202287
H	2.354569	0.756958	-0.084944
H	3.575053	0.984283	1.162452
H	1.974810	0.393813	1.597401
H	2.029778	4.017439	2.742601
H	1.886198	2.354833	3.316764
H	3.443712	2.974845	2.772566
H	1.710116	5.638245	0.113238
H	5.676791	4.670107	-0.217860
H	5.426233	4.568864	1.510763
H	4.672737	3.381936	0.443400
H	3.150969	7.416877	0.457922
H	4.504702	7.025566	1.519995
H	4.758135	7.129210	-0.209937
H	-2.177254	1.383834	-1.498975
H	-1.765856	-0.839198	-1.975153
H	-2.366206	0.302553	2.116952
H	-2.074196	-2.050835	2.792428
H	-1.666752	-3.798329	1.118908
H	-2.619854	-5.601157	-2.006967
H	0.899406	-3.698139	-0.494221
H	-1.576749	-7.817250	-1.643487
H	1.932381	-5.906872	-0.116254
H	0.699830	-7.973585	-0.689283

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	1.348561
O1	C15	1.419428
O2	C11	1.200244
O3	C23	1.367963
O3	C20	1.358101
N4	C17	1.148463
C5	C8	1.509248
C5	C9	1.509264
C5	C7	1.522669
C5	C6	1.496578
C6	C10	1.486847
C6	H29	1.087779
C6	C7	1.506692
C7	H30	1.084745
C7	C11	1.473431
C8	H32	1.092039
C8	H33	1.091765
C8	H31	1.087395
C9	H36	1.091641
C9	H35	1.091186
C9	H34	1.088839
C10	C12	1.333428
C10	H37	1.086159
C12	C14	1.498565
C12	C13	1.497800
C13	H40	1.088229
C13	H39	1.092771
C13	H38	1.092683
C14	H41	1.089109
C14	H42	1.092780
C14	H43	1.092588
C15	C16	1.509939
C15	H44	1.094937
C15	C17	1.465101
C16	C18	1.382808
C16	C19	1.390598
C18	H45	1.082543
C18	C20	1.390026
C19	H46	1.082336
C19	C21	1.383144
C20	C22	1.388480
C21	H47	1.081761
C21	C22	1.388055
C22	H48	1.081795
C23	C24	1.385519
C23	C25	1.388893
C24	H49	1.081995
C24	C26	1.387347
C25	H50	1.082657
C25	C27	1.385630
C26	C28	1.386304
C26	H51	1.081915
C27	H52	1.081877
C27	C28	1.388207
C28	H53	1.081536

Total SCF energy

	Value	Units
Total Energy	-1210.08232655	Eh
Nuclear Repulsion	2421.92706996	Eh
Electronic Energy	-3632.00939651	Eh
One Electron Energy	-6454.80909645	Eh
Two Electron Energy	2822.79969994	Eh
Potential Energy	-2414.86060346	Eh
Kinetic Energy	1204.77827691	Eh
Virial Ratio	2.00440251
Dispersion correction	-0.025678879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.95176	-33.06863	1.88313
y	19.58833	-20.24758	-0.65925
z	11.79774	-11.15728	0.64047
μ [Debye]			5.32627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08232655	Eh
Final Single Point Energy	-1210.10800543
Nuclear Repulsion	2421.92706996	Eh
Dispersion correction	-0.025678879	Eh

Report data

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