Cyphenothrin_RR_CONF234_gas

Title:	Cyphenothrin_RR_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420777
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_CONF234_gas
O	-1.236248	2.141207	0.330007
O	-1.253050	2.298816	-1.897505
O	-0.771539	-2.874836	1.158745
N	-3.616531	1.929998	2.619345
C	1.198253	4.044746	0.139342
C	1.595348	2.646686	0.474146
C	0.726604	2.899131	-0.743235
C	0.235351	4.775639	1.044321
C	2.216339	4.960239	-0.499597
C	2.986761	2.153025	0.302311
C	-0.667039	2.434454	-0.859543
C	3.324121	0.931756	-0.114627
C	2.326061	-0.122137	-0.484379
C	4.759211	0.518473	-0.238878
C	-2.528968	1.560174	0.272689
C	-2.457868	0.090342	-0.064483
C	-3.121086	1.770420	1.595765
C	-1.633266	-0.741214	0.684219
C	-3.183926	-0.418953	-1.127645
C	-1.553605	-2.086409	0.370283
C	-3.106156	-1.772268	-1.425725
C	-2.296182	-2.611892	-0.682439
C	0.137239	-3.718671	0.590706
C	0.451061	-4.867325	1.304700
C	0.771494	-3.444318	-0.614877
C	1.404795	-5.741494	0.809969
C	1.719726	-4.333148	-1.099970
C	2.041373	-5.482982	-0.395492
H	1.064262	2.224980	1.323404
H	1.229470	2.840063	-1.701608
H	-0.370924	5.486064	0.479159
H	-0.436601	4.113327	1.584353
H	0.795937	5.344816	1.787947
H	1.720410	5.736395	-1.084374
H	2.818765	5.456362	0.264167
H	2.896625	4.428182	-1.164402
H	3.781431	2.843792	0.569521
H	2.475846	-1.022608	0.116170
H	1.294151	0.195115	-0.349907
H	2.451211	-0.424508	-1.527618
H	5.443213	1.319126	0.039573
H	4.974781	-0.345128	0.394438
H	4.991729	0.217949	-1.263584
H	-3.155970	2.076840	-0.461068
H	-1.056059	-0.356376	1.516319
H	-3.802633	0.235756	-1.726965
H	-3.679841	-2.175748	-2.249028
H	-2.239935	-3.667346	-0.915671
H	-0.049740	-5.063961	2.243480
H	0.537186	-2.546952	-1.172953
H	1.646765	-6.634566	1.370764
H	2.212809	-4.116213	-2.038492
H	2.782291	-6.170001	-0.780734

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	1.350934
O1	C15	1.418453
O2	C11	1.199655
O3	C20	1.361953
O3	C23	1.364039
N4	C17	1.148324
C5	C9	1.510917
C5	C6	1.491425
C5	C7	1.521127
C5	C8	1.510090
C6	C10	1.486357
C6	H29	1.086797
C6	C7	1.516727
C7	C11	1.473667
C7	H30	1.083901
C8	H32	1.087111
C8	H31	1.091641
C8	H33	1.091421
C9	H35	1.091966
C9	H36	1.089880
C9	H34	1.091021
C10	C12	1.333847
C10	H37	1.086306
C12	C14	1.498574
C12	C13	1.497842
C13	H40	1.093361
C13	H38	1.092677
C13	H39	1.087920
C14	H42	1.092413
C14	H43	1.092887
C14	H41	1.089238
C15	C16	1.509684
C15	H44	1.094749
C15	C17	1.464697
C16	C19	1.384505
C16	C18	1.389967
C18	C20	1.383637
C18	H45	1.083355
C19	C21	1.387934
C19	H46	1.081955
C20	C22	1.391322
C21	C22	1.383293
C21	H47	1.081544
C22	H48	1.082379
C23	C25	1.389597
C23	C24	1.388408
C24	H49	1.082024
C24	C26	1.385113
C25	C27	1.387256
C25	H50	1.082412
C26	C28	1.387514
C26	H51	1.081951
C27	C28	1.386313
C27	H52	1.082135
C28	H53	1.081372

Total SCF energy

	Value	Units
Total Energy	-1210.07916921	Eh
Nuclear Repulsion	2546.83176734	Eh
Electronic Energy	-3756.91093655	Eh
One Electron Energy	-6704.34764527	Eh
Two Electron Energy	2947.43670872	Eh
Potential Energy	-2414.85734394	Eh
Kinetic Energy	1204.77817472	Eh
Virial Ratio	2.00439998
Dispersion correction	-0.028770291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.13617	-25.88290	1.25327
y	10.44976	-10.99886	-0.54910
z	-5.45979	4.46284	-0.99695
μ [Debye]			4.30316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07916921	Eh
Final Single Point Energy	-1210.10793951
Nuclear Repulsion	2546.83176734	Eh
Dispersion correction	-0.028770291	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License