Cyphenothrin_RR_CONF5_gas

Title:	Cyphenothrin_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458492
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_CONF5_gas
O	-1.374404	1.615766	-1.268475
O	-1.181280	1.510739	0.955942
O	-1.433315	-3.403119	-0.799455
N	-4.085940	3.166915	0.076073
C	1.552556	2.967472	0.398718
C	1.802043	1.507264	0.597902
C	0.751877	1.943652	-0.395268
C	0.906101	3.756509	1.511033
C	2.533910	3.774571	-0.414985
C	3.012038	0.804004	0.097690
C	-0.666446	1.671303	-0.113689
C	4.231145	0.901856	0.629046
C	4.552982	1.774001	1.803924
C	5.382726	0.117773	0.076732
C	-2.745558	1.290199	-1.157715
C	-2.989884	-0.103766	-0.613241
C	-3.477487	2.333229	-0.427630
C	-2.102372	-1.110880	-0.964118
C	-4.096021	-0.397326	0.171432
C	-2.299696	-2.398248	-0.486470
C	-4.304936	-1.697525	0.604666
C	-3.404757	-2.702623	0.292481
C	-0.100422	-3.242068	-0.551993
C	0.770928	-3.987380	-1.335380
C	0.388205	-2.415939	0.454259
C	2.135613	-3.904553	-1.109775
C	1.757286	-2.340146	0.662706
C	2.637135	-3.077256	-0.115283
H	1.381416	1.108359	1.518746
H	1.023041	1.871570	-1.442942
H	0.339799	4.600958	1.114822
H	0.232843	3.161805	2.122995
H	1.681311	4.161740	2.164790
H	3.337781	4.152448	0.219525
H	2.994449	3.190958	-1.210739
H	2.036828	4.634012	-0.867593
H	2.867058	0.133331	-0.743971
H	3.689931	2.325712	2.171764
H	4.946545	1.178246	2.631536
H	5.331671	2.496566	1.547485
H	5.819048	-0.530003	0.841443
H	5.084797	-0.507635	-0.763962
H	6.183627	0.779623	-0.261986
H	-3.107237	1.330911	-2.189821
H	-1.240888	-0.903466	-1.587034
H	-4.788968	0.381257	0.461416
H	-5.166939	-1.923864	1.217502
H	-3.547551	-3.713352	0.650629
H	0.373788	-4.628109	-2.111692
H	-0.282931	-1.834991	1.073725
H	2.810041	-4.488606	-1.722254
H	2.137742	-1.694554	1.442789
H	3.702877	-3.009453	0.056921

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	1.355662
O1	C15	1.413621
O2	C11	1.197892
O3	C20	1.363210
O3	C23	1.365203
N4	C17	1.148462
C5	C8	1.509214
C5	C6	1.494699
C5	C9	1.508833
C5	C7	1.523059
C6	H29	1.088120
C6	C10	1.486228
C6	C7	1.509858
C7	C11	1.471428
C7	H30	1.084595
C8	H33	1.092044
C8	H31	1.091226
C8	H32	1.086944
C9	H34	1.091605
C9	H35	1.089002
C9	H36	1.091139
C10	C12	1.333468
C10	H37	1.085917
C12	C14	1.498658
C12	C13	1.498184
C13	H40	1.092803
C13	H39	1.093050
C13	H38	1.088370
C14	H41	1.093057
C14	H43	1.092803
C14	H42	1.089341
C15	H44	1.094400
C15	C16	1.516340
C15	C17	1.468556
C16	C19	1.387598
C16	C18	1.387469
C18	C20	1.387228
C18	H45	1.083143
C19	H46	1.081877
C19	C21	1.386310
C20	C22	1.385846
C21	C22	1.384920
C21	H47	1.081594
C22	H48	1.081773
C23	C24	1.388681
C23	C25	1.390607
C24	H49	1.082088
C24	C26	1.385685
C25	H50	1.082433
C25	C27	1.386931
C26	C28	1.387429
C26	H51	1.082174
C27	H52	1.081696
C27	C28	1.386626
C28	H53	1.081692

Total SCF energy

	Value	Units
Total Energy	-1210.07913014	Eh
Nuclear Repulsion	2592.57819749	Eh
Electronic Energy	-3802.65732762	Eh
One Electron Energy	-6796.18163890	Eh
Two Electron Energy	2993.52431127	Eh
Potential Energy	-2414.85742494	Eh
Kinetic Energy	1204.77829480	Eh
Virial Ratio	2.00439984
Dispersion correction	-0.030348011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.92729	-34.39259	1.53470
y	11.66420	-12.25695	-0.59275
z	6.86322	-7.44196	-0.57874
μ [Debye]			4.43294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07913014	Eh
Final Single Point Energy	-1210.10947815
Nuclear Repulsion	2592.57819749	Eh
Dispersion correction	-0.030348011	Eh

Report data

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