Cyphenothrin_RR_CONF605_gas

Title:	Cyphenothrin_RR_CONF605_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420659
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_CONF605_gas
O	-0.773839	1.191318	1.641173
O	-0.984558	2.650663	-0.042606
O	-1.262007	-3.770963	0.050903
N	-2.972619	-0.042949	3.778511
C	2.145711	2.477259	-0.062273
C	1.723750	3.715187	0.666517
C	1.124452	2.387927	1.062466
C	1.727372	2.297555	-1.500916
C	3.501322	1.887867	0.241789
C	2.612612	4.421003	1.623953
C	-0.301008	2.126651	0.794729
C	3.406308	5.446592	1.313339
C	3.518480	6.010104	-0.070732
C	4.247627	6.123589	2.352316
C	-2.122930	0.781470	1.449316
C	-2.217000	-0.303821	0.405341
C	-2.587321	0.319287	2.759150
C	-1.694731	-1.561863	0.672561
C	-2.770289	-0.024410	-0.835889
C	-1.742052	-2.548821	-0.299720
C	-2.815570	-1.020138	-1.799557
C	-2.308488	-2.282960	-1.542534
C	-0.735568	-4.601018	-0.898559
C	-1.174286	-5.915598	-0.917640
C	0.248219	-4.169753	-1.779843
C	-0.619604	-6.807556	-1.823177
C	0.786666	-5.068913	-2.686742
C	0.356550	-6.387978	-2.714081
H	1.041664	4.349896	0.107260
H	1.494196	1.943513	1.980279
H	0.788247	2.790892	-1.737185
H	2.496038	2.713269	-2.155517
H	1.622505	1.239937	-1.750099
H	3.524858	0.826521	-0.010511
H	4.271688	2.389327	-0.346939
H	3.778585	1.991263	1.289984
H	2.595947	4.076634	2.653958
H	4.559235	6.009752	-0.403550
H	2.935954	5.456518	-0.804747
H	3.187059	7.051483	-0.094478
H	5.307244	6.082427	2.088512
H	3.989160	7.182096	2.437857
H	4.128106	5.670678	3.335758
H	-2.745414	1.631936	1.154693
H	-1.260972	-1.793362	1.638115
H	-3.153043	0.963709	-1.051850
H	-3.254272	-0.813034	-2.766323
H	-2.359672	-3.052984	-2.301072
H	-1.938693	-6.232845	-0.220753
H	0.594714	-3.144375	-1.754344
H	-0.960060	-7.834436	-1.833963
H	1.554903	-4.735240	-3.371699
H	0.785394	-7.085295	-3.420854

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	1.347176
O1	C15	1.422966
O2	C11	1.201232
O3	C20	1.359048
O3	C23	1.366604
N4	C17	1.148376
C5	C6	1.497215
C5	C9	1.509145
C5	C7	1.521837
C5	C8	1.508971
C6	C10	1.484903
C6	H29	1.086676
C6	C7	1.509156
C7	H30	1.084710
C7	C11	1.473731
C8	H33	1.091625
C8	H32	1.091864
C8	H31	1.086812
C9	H35	1.091571
C9	H36	1.089164
C9	H34	1.091176
C10	H37	1.086176
C10	C12	1.333517
C12	C13	1.498593
C12	C14	1.498538
C13	H38	1.092675
C13	H39	1.088380
C13	H40	1.093103
C14	H43	1.089299
C14	H41	1.092737
C14	H42	1.092959
C15	C17	1.464560
C15	H44	1.094341
C15	C16	1.508837
C16	C18	1.388107
C16	C19	1.387390
C18	H45	1.083528
C18	C20	1.386238
C19	H46	1.081443
C19	C21	1.386427
C20	C22	1.391445
C21	H47	1.081660
C21	C22	1.384887
C22	H48	1.082098
C23	C24	1.385986
C23	C25	1.389420
C24	H49	1.081950
C24	C26	1.386816
C25	H50	1.082640
C25	C27	1.385958
C26	H51	1.081901
C26	C28	1.386590
C27	H52	1.081985
C27	C28	1.387689
C28	H53	1.081520

Total SCF energy

	Value	Units
Total Energy	-1210.08315284	Eh
Nuclear Repulsion	2417.30874372	Eh
Electronic Energy	-3627.39189656	Eh
One Electron Energy	-6445.53696488	Eh
Two Electron Energy	2818.14506832	Eh
Potential Energy	-2414.85413010	Eh
Kinetic Energy	1204.77097726	Eh
Virial Ratio	2.00440928
Dispersion correction	-0.024943709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.19265	-29.88988	1.30277
y	26.21678	-26.06567	0.15111
z	-8.64136	6.97626	-1.66511
μ [Debye]			5.38754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08315284	Eh
Final Single Point Energy	-1210.10809655
Nuclear Repulsion	2417.30874372	Eh
Dispersion correction	-0.024943709	Eh

Report data

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