Fenamiphos_CONF650_water

Title:	Fenamiphos_CONF650_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383496
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF650_water
S	-4.478233	-1.209710	-0.243975
P	2.020472	0.836124	0.718983
O	0.721186	1.597520	0.096331
O	3.140395	1.882539	0.286863
O	1.987058	0.668377	2.191669
N	2.209590	-0.562778	-0.112416
C	2.152263	-1.902128	0.485074
C	3.163770	-2.803146	-0.203975
C	0.748438	-2.483999	0.419546
C	-0.494603	0.937845	0.062320
C	-2.173813	-0.202407	-1.243068
C	-0.952203	0.450305	-1.151445
C	3.545008	2.065493	-1.084480
C	-1.243629	0.777437	1.212456
C	-2.937007	-0.372777	-0.075024
C	-2.463968	0.120337	1.136915
C	-2.655560	-0.717069	-2.563987
C	4.589277	3.149681	-1.131059
C	-5.116716	-1.252449	1.437683
H	2.442152	-1.799239	1.531011
H	2.009181	-0.542137	-1.105792
H	3.155332	-3.796578	0.244949
H	2.930716	-2.916656	-1.264845
H	4.174427	-2.404200	-0.118411
H	0.033543	-1.859699	0.956929
H	0.724424	-3.479021	0.865655
H	0.411985	-2.574235	-0.615419
H	-0.350040	0.583436	-2.042633
H	3.948397	1.127156	-1.470182
H	2.679687	2.338623	-1.692417
H	-0.897003	1.163387	2.161940
H	-3.035768	0.001881	2.046284
H	-1.927935	-0.520004	-3.349234
H	-2.830801	-1.794905	-2.536259
H	-3.596951	-0.248097	-2.858641
H	4.198767	4.099839	-0.767236
H	5.469454	2.884154	-0.545538
H	4.906217	3.291963	-2.163926
H	-5.288466	-0.253791	1.835765
H	-4.466048	-1.812021	2.107774
H	-6.075026	-1.766567	1.382557

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	C15	1.761925
S1	C19	1.799295
P2	O3	1.629590
P2	O5	1.482585
P2	O4	1.592463
P2	N6	1.638266
O3	C10	1.383644
O4	C13	1.441446
N6	H21	1.013600
N6	C7	1.467699
C7	H20	1.090232
C7	C9	1.521050
C7	C8	1.519792
C8	H22	1.090189
C8	H23	1.092082
C8	H24	1.089911
C9	H26	1.090715
C9	H25	1.090691
C9	H27	1.092015
C10	C14	1.381877
C10	C12	1.385756
C11	C12	1.388077
C11	C15	1.405638
C11	C17	1.497259
C12	H28	1.083762
C13	C18	1.506032
C13	H30	1.092231
C13	H29	1.091772
C14	H31	1.081955
C14	C16	1.388061
C15	C16	1.391303
C16	H32	1.080712
C17	H33	1.088525
C17	H34	1.092341
C17	H35	1.092233
C18	H38	1.089729
C18	H36	1.089801
C18	H37	1.089978
C19	H39	1.088708
C19	H40	1.088812
C19	H41	1.088905

Solvation input


CPCM Dielectric	-0.04390523Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84530069	Eh
Nuclear Repulsion	1842.73679985	Eh
Electronic Energy	-3371.58210054	Eh
One Electron Energy	-5761.30157373	Eh
Two Electron Energy	2389.71947319	Eh
Potential Energy	-3052.55104333	Eh
Kinetic Energy	1523.70574264	Eh
Virial Ratio	2.00337306
Dispersion correction	-0.020212208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10844	-6.51753	-0.40909
y	-10.84414	9.66899	-1.17516
z	-8.46307	6.00072	-2.46235
μ [Debye]			7.01256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84530069	Eh
Final Single Point Energy	-1528.8655129
CPCM Dielectric	-0.04390523	Eh
Nuclear Repulsion	1842.73679985	Eh
Dispersion correction	-0.020212208	Eh

Report data

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