Cyphenothrin_RR_CONF431_gas

Title:	Cyphenothrin_RR_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420710
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_CONF431_gas
O	-1.007728	1.877817	0.546539
O	0.662791	1.639247	-0.926305
O	-0.407301	-3.212783	-1.434583
N	-4.220593	2.404119	-0.012165
C	2.437677	2.173008	1.613698
C	2.327066	3.424650	0.799985
C	1.066844	2.675864	1.193669
C	3.042612	0.951314	0.965286
C	2.742934	2.264027	3.090138
C	2.560896	4.772415	1.349568
C	0.271509	2.012103	0.146916
C	3.252983	5.760690	0.777838
C	3.945162	5.667944	-0.547974
C	3.388478	7.091500	1.456103
C	-1.906264	1.241704	-0.356245
C	-1.966199	-0.243671	-0.096952
C	-3.201225	1.894216	-0.152045
C	-1.207787	-1.091337	-0.888949
C	-2.727055	-0.755101	0.948401
C	-1.206852	-2.458395	-0.636830
C	-2.720084	-2.117785	1.187823
C	-1.963140	-2.978208	0.405953
C	-0.621951	-4.559953	-1.538681
C	0.401886	-5.417232	-1.169941
C	-1.813404	-5.056082	-2.051394
C	0.233019	-6.785845	-1.322359
C	-1.973538	-6.425365	-2.189996
C	-0.954025	-7.294496	-1.826296
H	2.594648	3.288407	-0.242000
H	0.475706	3.113047	1.990511
H	2.874826	0.910104	-0.107822
H	4.120914	0.949411	1.134003
H	2.639292	0.036198	1.402791
H	3.816809	2.372174	3.250113
H	2.252830	3.105599	3.577276
H	2.418165	1.356549	3.601448
H	2.107363	4.977498	2.314867
H	3.544760	6.409636	-1.243467
H	5.009633	5.889299	-0.439741
H	3.862014	4.693130	-1.022209
H	2.872623	7.119301	2.414946
H	4.438288	7.338804	1.632061
H	2.980474	7.891642	0.833437
H	-1.602027	1.425676	-1.391050
H	-0.603695	-0.700616	-1.697691
H	-3.329131	-0.099684	1.564381
H	-3.310968	-2.523558	1.997942
H	-1.967049	-4.039910	0.613578
H	1.324273	-5.010220	-0.777234
H	-2.604038	-4.376930	-2.344359
H	1.034045	-7.455929	-1.039888
H	-2.899664	-6.814312	-2.592001
H	-1.083090	-8.362096	-1.941202

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	1.346914
O1	C15	1.423737
O2	C11	1.201635
O3	C20	1.358232
O3	C23	1.368129
N4	C17	1.148337
C5	C7	1.519366
C5	C9	1.510411
C5	C8	1.509609
C5	C6	1.496987
C6	H29	1.084387
C6	C10	1.474174
C6	C7	1.517836
C7	H30	1.084219
C7	C11	1.472694
C8	H31	1.086927
C8	H32	1.091423
C8	H33	1.091565
C9	H34	1.091098
C9	H35	1.088921
C9	H36	1.091068
C10	H37	1.086072
C10	C12	1.335121
C12	C13	1.498496
C12	C14	1.499819
C13	H40	1.087233
C13	H39	1.092617
C13	H38	1.092767
C14	H43	1.092889
C14	H41	1.089155
C14	H42	1.092804
C15	H44	1.094179
C15	C17	1.464375
C15	C16	1.509027
C16	C18	1.385996
C16	C19	1.390405
C18	C20	1.390112
C18	H45	1.082430
C19	C21	1.383575
C19	H46	1.082358
C20	C22	1.389091
C21	C22	1.387304
C21	H47	1.081706
C22	H48	1.081820
C23	C24	1.385330
C23	C25	1.388733
C24	C26	1.387389
C24	H49	1.081978
C25	C27	1.385565
C25	H50	1.082672
C26	C28	1.386273
C26	H51	1.081871
C27	H52	1.081941
C27	C28	1.388191
C28	H53	1.081495

Total SCF energy

	Value	Units
Total Energy	-1210.08450588	Eh
Nuclear Repulsion	2396.76547506	Eh
Electronic Energy	-3606.84998094	Eh
One Electron Energy	-6404.53143355	Eh
Two Electron Energy	2797.68145261	Eh
Potential Energy	-2414.85681556	Eh
Kinetic Energy	1204.77230968	Eh
Virial Ratio	2.00440929
Dispersion correction	-0.023953719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.95467	-27.69128	1.26339
y	20.36361	-21.35448	-0.99088
z	10.98391	-10.45134	0.53257
μ [Debye]			4.29980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08450588	Eh
Final Single Point Energy	-1210.1084596
Nuclear Repulsion	2396.76547506	Eh
Dispersion correction	-0.023953719	Eh

Report data

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