Cyphenothrin_RR_CONF14_gas

Title:	Cyphenothrin_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458363
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_CONF14_gas
O	-1.429513	1.692535	-1.237029
O	-1.142680	1.524595	0.974017
O	-1.400768	-3.311037	-0.942169
N	-4.106902	3.150197	0.306400
C	1.620963	2.899922	0.300609
C	1.818511	1.431226	0.492895
C	0.745166	1.909754	-0.455601
C	1.053098	3.717201	1.435155
C	2.600341	3.664208	-0.556164
C	2.975232	0.677489	-0.057129
C	-0.669694	1.692944	-0.113642
C	4.224232	0.740492	0.405238
C	4.640728	1.614649	1.548324
C	5.316158	-0.090572	-0.197425
C	-2.795047	1.366290	-1.084846
C	-3.018777	-0.057091	-0.610909
C	-3.501936	2.358698	-0.265148
C	-2.116665	-1.033954	-1.005486
C	-4.124144	-0.404641	0.153578
C	-2.297833	-2.345016	-0.591290
C	-4.317941	-1.727126	0.520593
C	-3.401791	-2.703604	0.164618
C	-0.097122	-3.170138	-0.560779
C	0.843475	-3.885621	-1.290510
C	0.297502	-2.388463	0.519693
C	2.181122	-3.819286	-0.935159
C	1.641471	-2.328390	0.856783
C	2.589391	-3.037538	0.135910
H	1.420334	1.049130	1.430646
H	0.967836	1.827430	-1.513884
H	0.378230	3.152484	2.073565
H	1.869665	4.088096	2.058311
H	0.510049	4.585665	1.058756
H	2.126891	4.553194	-0.975948
H	3.454311	3.992993	0.039022
H	2.988956	3.066245	-1.379143
H	2.760592	-0.003884	-0.874594
H	3.817584	2.195388	1.960306
H	5.064327	1.015056	2.358205
H	5.424563	2.310899	1.239724
H	6.124262	0.538439	-0.579221
H	5.764883	-0.751198	0.549047
H	4.953473	-0.708013	-1.018193
H	-3.200949	1.465261	-2.096494
H	-1.254350	-0.788029	-1.612767
H	-4.828986	0.349366	0.478025
H	-5.179877	-1.994639	1.116643
H	-3.531479	-3.732263	0.473305
H	0.520385	-4.491117	-2.127094
H	-0.425074	-1.827910	1.098338
H	2.908882	-4.380946	-1.506105
H	1.947054	-1.715978	1.694414
H	3.634631	-2.979868	0.407674

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	1.356217
O1	C15	1.412189
O2	C11	1.197940
O3	C23	1.365578
O3	C20	1.364199
N4	C17	1.148530
C5	C9	1.509097
C5	C6	1.494345
C5	C8	1.509175
C5	C7	1.522927
C6	H29	1.088081
C6	C10	1.486153
C6	C7	1.510200
C7	H30	1.084584
C7	C11	1.471656
C8	H32	1.092093
C8	H33	1.091242
C8	H31	1.087161
C9	H35	1.091609
C9	H36	1.088979
C9	H34	1.091178
C10	C12	1.333324
C10	H37	1.085628
C12	C14	1.498724
C12	C13	1.498087
C13	H39	1.093094
C13	H40	1.092884
C13	H38	1.088372
C14	H43	1.089235
C14	H41	1.092911
C14	H42	1.093161
C15	H44	1.094524
C15	C16	1.516801
C15	C17	1.468493
C16	C19	1.388189
C16	C18	1.386996
C18	H45	1.082985
C18	C20	1.386818
C19	H46	1.081940
C19	C21	1.386082
C20	C22	1.385173
C21	C22	1.385481
C21	H47	1.081560
C22	H48	1.081779
C23	C25	1.390742
C23	C24	1.388937
C24	H49	1.082075
C24	C26	1.385631
C25	H50	1.082204
C25	C27	1.386900
C26	H51	1.082163
C26	C28	1.387445
C27	H52	1.081691
C27	C28	1.386038
C28	H53	1.081530

Total SCF energy

	Value	Units
Total Energy	-1210.07853521	Eh
Nuclear Repulsion	2601.83583738	Eh
Electronic Energy	-3811.91437259	Eh
One Electron Energy	-6814.70188084	Eh
Two Electron Energy	3002.78750825	Eh
Potential Energy	-2414.85647711	Eh
Kinetic Energy	1204.77794190	Eh
Virial Ratio	2.00439964
Dispersion correction	-0.030799100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.27429	-34.79516	1.47913
y	10.51065	-11.11140	-0.60075
z	5.62630	-6.29166	-0.66536
μ [Debye]			4.39623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07853521	Eh
Final Single Point Energy	-1210.10933431
Nuclear Repulsion	2601.83583738	Eh
Dispersion correction	-0.030799100	Eh

Report data

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