Cyphenothrin_RR_CONF32_water

Title:	Cyphenothrin_RR_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458878
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_CONF32_water
O	-0.808819	0.840448	1.374702
O	-0.714698	1.973236	-0.548646
O	-1.866087	-3.407758	-1.311313
N	-3.108403	-0.016092	3.576832
C	2.274878	0.941363	-0.473472
C	2.218912	2.386695	-0.099085
C	1.305464	1.395563	0.609673
C	1.762630	0.531806	-1.832502
C	3.411822	0.069248	0.004098
C	3.275021	3.065657	0.674923
C	-0.141057	1.459584	0.380135
C	3.500719	4.383135	0.725467
C	2.699184	5.423300	0.004868
C	4.624326	4.930610	1.553373
C	-2.220444	0.791988	1.254733
C	-2.702436	-0.165700	0.186916
C	-2.697278	0.342629	2.564357
C	-2.001061	-1.342109	-0.052979
C	-3.864539	0.127694	-0.506870
C	-2.480115	-2.227424	-1.008450
C	-4.336128	-0.775789	-1.450531
C	-3.650403	-1.948635	-1.708519
C	-0.603057	-3.645675	-0.806467
C	0.501975	-3.224309	-1.529136
C	-0.462365	-4.326619	0.391958
C	1.772662	-3.495116	-1.040524
C	0.813599	-4.591034	0.871341
C	1.931239	-4.174710	0.159883
H	1.700857	3.005188	-0.823952
H	1.588790	1.113549	1.617127
H	2.597953	0.480417	-2.533081
H	1.305816	-0.459014	-1.795102
H	1.035129	1.225526	-2.248052
H	3.722204	0.288321	1.024567
H	3.116279	-0.981260	-0.027542
H	4.281778	0.187260	-0.644546
H	3.921602	2.425919	1.267398
H	2.268446	6.130001	0.718733
H	3.338769	6.010748	-0.658516
H	1.882683	5.020765	-0.591032
H	4.254003	5.643718	2.294185
H	5.167282	4.146937	2.080928
H	5.338853	5.476111	0.931525
H	-2.639794	1.788881	1.079845
H	-1.098818	-1.561226	0.503380
H	-4.397844	1.050021	-0.315168
H	-5.242172	-0.557629	-1.999604
H	-4.013549	-2.647962	-2.450735
H	0.370791	-2.696692	-2.465351
H	-1.337809	-4.645440	0.943277
H	2.639599	-3.172243	-1.601821
H	0.931558	-5.121805	1.806548
H	2.923257	-4.382487	0.538010

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	1.348480
O1	C15	1.417542
O2	C11	1.206456
O3	C23	1.380840
O3	C20	1.364531
N4	C17	1.150135
C5	C7	1.522913
C5	C6	1.494082
C5	C9	1.510397
C5	C8	1.509005
C6	C7	1.522849
C6	H29	1.084595
C6	C10	1.474939
C7	H30	1.083868
C7	C11	1.466018
C8	H31	1.091429
C8	H32	1.091697
C8	H33	1.087744
C9	H35	1.091748
C9	H34	1.088893
C9	H36	1.091554
C10	C12	1.337626
C10	H37	1.085522
C12	C14	1.499216
C12	C13	1.497887
C13	H39	1.092814
C13	H40	1.088028
C13	H38	1.092961
C14	H43	1.093076
C14	H42	1.089614
C14	H41	1.092916
C15	H44	1.095553
C15	C17	1.464380
C15	C16	1.513181
C16	C19	1.384884
C16	C18	1.390473
C18	H45	1.082400
C18	C20	1.387876
C19	C21	1.388947
C19	H46	1.082521
C20	C22	1.391903
C21	H47	1.081661
C21	C22	1.382875
C22	H48	1.082505
C23	C25	1.385533
C23	C24	1.385964
C24	H49	1.082630
C24	C26	1.388065
C25	C27	1.388455
C25	H50	1.082590
C26	H51	1.082073
C26	C28	1.388514
C27	H52	1.081778
C27	C28	1.388747
C28	H53	1.081781

Solvation input


CPCM Dielectric	-0.03662116Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09358929	Eh
Nuclear Repulsion	2539.93707478	Eh
Electronic Energy	-3750.03066407	Eh
One Electron Energy	-6691.27994664	Eh
Two Electron Energy	2941.24928257	Eh
Potential Energy	-2414.79308582	Eh
Kinetic Energy	1204.69949653	Eh
Virial Ratio	2.00447754
Dispersion correction	-0.027720479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.79491	-29.97612	1.81879
y	19.20679	-18.84183	0.36496
z	-4.72115	3.80491	-0.91625
μ [Debye]			5.25893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09358929	Eh
Final Single Point Energy	-1210.12130977
CPCM Dielectric	-0.03662116	Eh
Nuclear Repulsion	2539.93707478	Eh
Dispersion correction	-0.027720479	Eh

Report data

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