Fenpropathrin_CONF635_water

Title:	Fenpropathrin_CONF635_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459635
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF635_water
O	0.077904	2.936009	-0.221391
O	1.230740	1.378536	0.877715
O	-2.736617	-2.165852	0.896737
N	-1.165515	2.574289	2.912852
C	3.804798	2.841602	-0.112829
C	3.414239	2.081635	-1.338254
C	2.360763	2.914762	-0.598489
C	4.172901	2.123699	1.165843
C	4.589337	4.129266	-0.244735
C	3.802973	2.596628	-2.705876
C	3.336050	0.573072	-1.328435
C	1.231807	2.302522	0.101658
C	-1.120459	2.394175	0.303111
C	-1.432226	1.013297	-0.237007
C	-1.121440	2.462768	1.769045
C	-1.889895	-0.005176	0.584301
C	-1.288209	0.794248	-1.603198
C	-2.222602	-1.236526	0.035075
C	-1.607777	-0.445825	-2.132981
C	-2.081830	-1.469255	-1.325461
C	-2.468447	-3.501204	0.711391
C	-1.182460	-3.959667	0.454825
C	-3.524964	-4.387207	0.857820
C	-0.963529	-5.324811	0.340977
C	-3.288614	-5.751019	0.752660
C	-2.010894	-6.225004	0.489658
H	2.096245	3.838033	-1.102012
H	3.740340	1.135560	1.281913
H	5.257723	2.006709	1.203261
H	3.882470	2.717069	2.034367
H	5.651183	3.916672	-0.384062
H	4.262956	4.755487	-1.072609
H	4.489178	4.721225	0.666810
H	3.751380	3.679984	-2.791484
H	4.821905	2.290157	-2.951123
H	3.141986	2.178975	-3.467381
H	4.304143	0.159032	-1.616556
H	3.068780	0.134892	-0.371828
H	2.604159	0.229735	-2.061893
H	-1.899045	3.086087	-0.030087
H	-2.001861	0.137702	1.652216
H	-0.935623	1.580550	-2.257450
H	-1.499746	-0.617101	-3.195559
H	-2.344639	-2.424976	-1.759777
H	-0.357720	-3.265919	0.350122
H	-4.520949	-4.013575	1.058743
H	0.037258	-5.684632	0.141669
H	-4.111905	-6.443074	0.871208
H	-1.830757	-7.288189	0.404372

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	C12	1.355418
O1	C13	1.415896
O2	C12	1.206655
O3	C18	1.367596
O3	C21	1.374567
N4	C15	1.150076
C5	C9	1.513598
C5	C7	1.525272
C5	C8	1.511915
C5	C6	1.493905
C6	C11	1.510620
C6	C7	1.533351
C6	C10	1.512191
C7	C12	1.462732
C7	H27	1.084405
C8	H28	1.084896
C8	H29	1.091753
C8	H30	1.091225
C9	H31	1.091845
C9	H33	1.091495
C9	H32	1.088142
C10	H34	1.087957
C10	H35	1.091922
C10	H36	1.091434
C11	H38	1.085602
C11	H39	1.091561
C11	H37	1.091626
C13	H40	1.093599
C13	C15	1.467538
C13	C14	1.515173
C14	C17	1.391115
C14	C16	1.386108
C16	C18	1.388728
C16	H41	1.083233
C17	H42	1.081958
C17	C19	1.385848
C18	C20	1.387457
C19	H43	1.081702
C19	C20	1.387164
C20	H44	1.082174
C21	C23	1.386604
C21	C22	1.389164
C22	H45	1.082795
C22	C24	1.387267
C23	C25	1.388129
C23	H46	1.082570
C24	C26	1.389038
C24	H47	1.082021
C25	H48	1.082036
C25	C26	1.387948
C26	H49	1.081705

Solvation input


CPCM Dielectric	-0.03657963Eh
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	-1132.68298372	Eh
Nuclear Repulsion	2228.94359715	Eh
Electronic Energy	-3361.62658087	Eh
One Electron Energy	-5967.59454911	Eh
Two Electron Energy	2605.96796824	Eh
Potential Energy	-2260.33843071	Eh
Kinetic Energy	1127.65544699	Eh
Virial Ratio	2.00445840
Dispersion correction	-0.024223547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.69957	-28.90191	0.79766
y	6.18688	-6.16375	0.02312
z	-12.73833	9.53334	-3.20499
μ [Debye]			8.39515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68298372	Eh
Final Single Point Energy	-1132.70720727
CPCM Dielectric	-0.03657963	Eh
Nuclear Repulsion	2228.94359715	Eh
Dispersion correction	-0.024223547	Eh

Report data

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