fenamidone_CONF10_water

Title:	fenamidone_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422669
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenamidone_CONF10_water
S	-1.113455	-2.814809	-0.808589
O	0.215994	0.963188	2.076641
N	-0.601680	-0.792559	0.843175
N	1.241403	-1.653126	-0.109153
N	-1.941681	-0.675571	1.057536
C	1.674258	-0.587210	0.804446
C	0.382312	0.017078	1.344149
C	2.488320	0.454881	0.061966
C	2.402854	-1.216573	1.991202
C	-0.025054	-1.724391	-0.015274
C	3.865580	0.562481	0.219076
C	1.849043	1.319492	-0.826296
C	-2.607697	0.393252	0.437408
C	4.587448	1.514231	-0.491198
C	2.565533	2.276586	-1.527040
C	3.940910	2.377527	-1.361826
C	-3.738682	0.925426	1.052194
C	-2.205704	0.880091	-0.803741
C	0.060884	-3.762363	-1.796902
C	-4.454915	1.936699	0.431596
C	-2.925004	1.900830	-1.408347
C	-4.051945	2.435501	-0.800313
H	3.270474	-1.781713	1.655761
H	1.741962	-1.906587	2.516336
H	2.732808	-0.454668	2.696661
H	4.396480	-0.091305	0.897426
H	0.778201	1.255247	-0.981877
H	-2.185437	-0.820150	2.029675
H	5.658978	1.580915	-0.355091
H	2.047923	2.944023	-2.203472
H	4.502467	3.124447	-1.907417
H	-4.054400	0.549660	2.018368
H	-1.341795	0.472041	-1.312565
H	-0.530737	-4.489137	-2.350029
H	0.770952	-4.293283	-1.168241
H	0.586574	-3.125958	-2.503804
H	-5.330080	2.341893	0.922591
H	-2.598832	2.273837	-2.370461
H	-4.608677	3.229448	-1.279343

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.732910
S1	C19	1.803800
O2	C7	1.208027
N3	C7	1.369207
N3	C10	1.392028
N3	N5	1.362072
N4	C6	1.469083
N4	C10	1.271930
N5	C13	1.403752
N5	H28	1.012608
C6	C7	1.524981
C6	C8	1.516551
C6	C9	1.528182
C8	C12	1.394717
C8	C11	1.390362
C9	H25	1.089514
C9	H24	1.090258
C9	H23	1.088425
C11	C14	1.389752
C11	H26	1.081411
C12	H27	1.083991
C12	C15	1.385795
C13	C17	1.392946
C13	C18	1.392502
C14	H29	1.082196
C14	C16	1.386104
C15	C16	1.388937
C15	H30	1.082106
C16	H31	1.082084
C17	H32	1.083684
C17	C20	1.385931
C18	C21	1.387389
C18	H33	1.082472
C19	H34	1.088194
C19	H36	1.086771
C19	H35	1.086870
C20	C22	1.388808
C20	H37	1.082207
C21	C22	1.387651
C21	H38	1.082213
C22	H39	1.081560

Solvation input


CPCM Dielectric	-0.03935128Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1295.79971940	Eh
Nuclear Repulsion	1917.76062946	Eh
Electronic Energy	-3213.56034885	Eh
One Electron Energy	-5580.00486555	Eh
Two Electron Energy	2366.44451669	Eh
Potential Energy	-2587.00207909	Eh
Kinetic Energy	1291.20235970	Eh
Virial Ratio	2.00356053
Dispersion correction	-0.020060170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44562	-5.63359	-0.18797
y	0.89810	-2.12142	-1.22332
z	-3.21727	2.73624	-0.48103
μ [Debye]			3.37518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.7997194	Eh
Final Single Point Energy	-1295.81977957
CPCM Dielectric	-0.03935128	Eh
Nuclear Repulsion	1917.76062946	Eh
Dispersion correction	-0.020060170	Eh

Report data

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