Cyphenothrin_RS_CONF10_gas

Title:	Cyphenothrin_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413423
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF10_gas
O	-3.033004	3.479597	0.090092
O	-1.189633	-1.482020	-0.423057
O	-2.605338	-0.585572	1.057394
O	3.545371	0.761349	0.430909
N	0.778634	-4.140548	-0.358841
C	-3.351487	1.366943	-1.139282
C	-4.280101	0.241424	-1.431387
C	-2.796914	-0.047124	-1.271333
C	-3.333472	2.098058	0.167228
C	-2.107354	2.637042	0.760615
C	-5.288634	-0.231444	-0.412781
C	-4.790535	0.130840	-2.850174
C	-2.235926	-0.703825	-0.080389
C	-2.037635	2.816709	2.254176
C	-0.770372	2.459483	0.090039
C	-0.469443	-2.078495	0.649145
C	0.501509	-1.101554	1.268178
C	0.224285	-3.230142	0.068398
C	1.597012	-0.665629	0.530302
C	0.263418	-0.605226	2.540503
C	2.468313	0.261240	1.085099
C	1.134057	0.332653	3.078112
C	2.234056	0.764537	2.361277
C	4.158193	0.048706	-0.564145
C	4.433525	0.714042	-1.748326
C	4.553546	-1.270435	-0.382680
C	5.114110	0.052966	-2.759887
C	5.222173	-1.922839	-1.406755
C	5.505469	-1.267044	-2.596381
H	-3.105179	2.005704	-1.981739
H	-2.258341	-0.265422	-2.185863
H	-4.146408	1.856663	0.850300
H	-5.572124	-1.265017	-0.617431
H	-4.938562	-0.187151	0.613967
H	-6.192199	0.376284	-0.487143
H	-4.055901	0.476000	-3.578772
H	-5.689952	0.735249	-2.978351
H	-5.043595	-0.901776	-3.095839
H	-3.027439	2.952841	2.689073
H	-1.433265	3.688210	2.512809
H	-1.579968	1.941597	2.715898
H	-0.855465	2.301562	-0.983904
H	-0.238081	1.609233	0.518462
H	-0.149207	3.343043	0.248242
H	-1.155584	-2.452277	1.415397
H	1.770578	-1.052532	-0.466861
H	-0.600459	-0.934703	3.101601
H	0.955564	0.728018	4.069086
H	2.918580	1.491293	2.778194
H	4.122314	1.743473	-1.867754
H	4.344532	-1.785583	0.546361
H	5.332280	0.573928	-3.682710
H	5.526812	-2.951565	-1.268196
H	6.030586	-1.782068	-3.389242

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	C9	1.415938
O1	C10	1.419975
O2	C13	1.348235
O2	C16	1.422699
O3	C13	1.202081
O4	C24	1.368774
O4	C21	1.355776
N5	C18	1.148336
C6	C9	1.497272
C6	H30	1.085549
C6	C7	1.488100
C6	C8	1.524655
C7	C8	1.519448
C7	C12	1.511863
C7	C11	1.509404
C8	H31	1.083550
C8	C13	1.471160
C9	C10	1.464915
C9	H32	1.088909
C10	C14	1.505943
C10	C15	1.506227
C11	H35	1.091464
C11	H34	1.085690
C11	H33	1.091110
C12	H36	1.090723
C12	H38	1.091186
C12	H37	1.091188
C14	H40	1.091636
C14	H41	1.090168
C14	H39	1.089669
C15	H42	1.088822
C15	H43	1.090782
C15	H44	1.091583
C16	C17	1.510087
C16	C18	1.464519
C16	H45	1.094369
C17	C19	1.390906
C17	C20	1.386304
C19	H46	1.083583
C19	C21	1.387822
C20	H47	1.081513
C20	C22	1.388039
C21	C23	1.391695
C22	C23	1.382163
C22	H48	1.081759
C23	H49	1.081928
C24	C25	1.385916
C24	C26	1.389016
C25	C27	1.386893
C25	H50	1.082055
C26	C28	1.386154
C26	H51	1.082673
C27	H52	1.081944
C27	C29	1.386478
C28	C29	1.387636
C28	H53	1.081795
C29	H54	1.081493

Total SCF energy

	Value	Units
Total Energy	-1285.30273058	Eh
Nuclear Repulsion	2760.82069214	Eh
Electronic Energy	-4046.12342272	Eh
One Electron Energy	-7235.34913234	Eh
Two Electron Energy	3189.22570963	Eh
Potential Energy	-2565.04435195	Eh
Kinetic Energy	1279.74162137	Eh
Virial Ratio	2.00434549
Dispersion correction	-0.031068908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54648	18.41782	-0.12866
y	11.57318	-11.25404	0.31914
z	-3.47213	3.46249	-0.00964
μ [Debye]			0.87498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30273058	Eh
Final Single Point Energy	-1285.33379949
Nuclear Repulsion	2760.82069214	Eh
Dispersion correction	-0.031068908	Eh

Report data

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