Cyphenothrin_RR_CONF4_gas

Title:	Cyphenothrin_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420726
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_CONF4_gas
O	-1.399700	1.608233	-1.271308
O	-1.179607	1.601678	0.952485
O	-1.403542	-3.417393	-0.754956
N	-4.131810	3.141037	0.063695
C	1.535136	3.053301	0.291972
C	1.787633	1.606434	0.576783
C	0.736051	1.983709	-0.438153
C	0.887818	3.909637	1.352290
C	2.531942	3.803291	-0.556930
C	3.009222	0.895454	0.119482
C	-0.679194	1.719175	-0.129499
C	4.166532	0.870557	0.781296
C	4.386534	1.593027	2.074762
C	5.337737	0.088120	0.270135
C	-2.762946	1.260355	-1.131583
C	-2.971450	-0.123659	-0.548160
C	-3.508765	2.307099	-0.421458
C	-2.087951	-1.128504	-0.916448
C	-4.044309	-0.413952	0.282605
C	-2.258877	-2.411562	-0.417027
C	-4.226155	-1.709589	0.741193
C	-3.331892	-2.712762	0.406959
C	-0.060148	-3.244442	-0.585367
C	0.772001	-3.981426	-1.417543
C	0.476565	-2.415080	0.392943
C	2.146387	-3.885841	-1.269662
C	1.854289	-2.325840	0.523508
C	2.695280	-3.054390	-0.304160
H	1.371283	1.260757	1.519947
H	1.000719	1.850077	-1.481501
H	0.218718	3.352718	2.003316
H	1.661850	4.361136	1.976184
H	0.315905	4.723255	0.902791
H	3.350306	4.177235	0.061282
H	2.972787	3.179828	-1.333514
H	2.058754	4.660528	-1.038397
H	2.931224	0.333522	-0.806442
H	3.528861	2.191011	2.377026
H	4.605087	0.888674	2.881593
H	5.250168	2.258614	2.005108
H	5.649443	-0.669878	0.993486
H	5.113394	-0.415581	-0.669296
H	6.203295	0.734958	0.107705
H	-3.138867	1.264483	-2.159310
H	-1.252596	-0.922408	-1.574468
H	-4.732587	0.363219	0.586908
H	-5.062331	-1.933861	1.389524
H	-3.455412	-3.720152	0.781343
H	0.337294	-4.625620	-2.170477
H	-0.164935	-1.842736	1.050624
H	2.790757	-4.462917	-1.919860
H	2.271842	-1.675765	1.280323
H	3.768420	-2.976806	-0.192901

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	1.354683
O1	C15	1.413854
O2	C11	1.197876
O3	C20	1.362898
O3	C23	1.365057
N4	C17	1.148482
C5	C8	1.508843
C5	C6	1.496094
C5	C9	1.508888
C5	C7	1.521725
C6	C10	1.485563
C6	H29	1.087381
C6	C7	1.509389
C7	C11	1.472469
C7	H30	1.084657
C8	H32	1.091889
C8	H33	1.091379
C8	H31	1.087055
C9	H34	1.091668
C9	H35	1.089097
C9	H36	1.091134
C10	C12	1.333411
C10	H37	1.085904
C12	C14	1.498404
C12	C13	1.497804
C13	H38	1.088371
C13	H40	1.092576
C13	H39	1.093094
C14	H43	1.092691
C14	H41	1.093141
C14	H42	1.089300
C15	H44	1.094329
C15	C16	1.516361
C15	C17	1.468399
C16	C19	1.387612
C16	C18	1.387775
C18	C20	1.387399
C18	H45	1.083182
C19	H46	1.081814
C19	C21	1.386379
C20	C22	1.386014
C21	C22	1.384837
C21	H47	1.081583
C22	H48	1.081783
C23	C24	1.388573
C23	C25	1.390321
C24	H49	1.082065
C24	C26	1.385620
C25	H50	1.082425
C25	C27	1.386771
C26	C28	1.387367
C26	H51	1.082121
C27	H52	1.081535
C27	C28	1.386754
C28	H53	1.081678

Total SCF energy

	Value	Units
Total Energy	-1210.07945616	Eh
Nuclear Repulsion	2589.13112223	Eh
Electronic Energy	-3799.21057839	Eh
One Electron Energy	-6789.27850212	Eh
Two Electron Energy	2990.06792373	Eh
Potential Energy	-2414.86050156	Eh
Kinetic Energy	1204.78104539	Eh
Virial Ratio	2.00439782
Dispersion correction	-0.030082971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.62165	-34.07525	1.54639
y	11.52461	-12.13740	-0.61280
z	6.99632	-7.55670	-0.56038
μ [Debye]			4.46147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07945616	Eh
Final Single Point Energy	-1210.10953913
Nuclear Repulsion	2589.13112223	Eh
Dispersion correction	-0.030082971	Eh

Report data

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