Fenamiphos_CONF31_water

Title:	Fenamiphos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383545
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_CONF31_water
S	-5.011049	0.536220	0.436697
P	1.996347	-0.127255	0.066709
O	0.702178	-0.275295	-0.902691
O	2.167711	1.457561	0.001070
O	1.808647	-0.732816	1.408210
N	3.261203	-0.744554	-0.767677
C	3.677160	-2.148820	-0.657261
C	5.117530	-2.264942	-1.126161
C	2.760570	-3.086465	-1.428650
C	-0.612469	-0.072590	-0.545873
C	-2.354700	0.872239	0.834893
C	-1.007503	0.694800	0.541852
C	3.141868	2.129348	0.826636
C	-1.565179	-0.666869	-1.355141
C	-3.320301	0.271077	0.013322
C	-2.911617	-0.489722	-1.077366
C	-2.755013	1.700039	2.017416
C	2.542718	2.566080	2.140490
C	-5.907693	-0.376494	-0.828418
H	3.638797	-2.409947	0.401381
H	3.453904	-0.327615	-1.671638
H	5.469203	-3.290559	-1.016512
H	5.210359	-1.992852	-2.180028
H	5.778100	-1.618669	-0.548252
H	2.743498	-2.829403	-2.489568
H	1.737165	-3.048369	-1.053168
H	3.105000	-4.117451	-1.339102
H	-0.285563	1.185876	1.181089
H	4.014068	1.491118	0.984102
H	3.469850	2.989474	0.244897
H	-1.262568	-1.264569	-2.205340
H	-3.633044	-0.962502	-1.728891
H	-1.881418	2.083527	2.541576
H	-3.366208	2.555799	1.721965
H	-3.342486	1.120367	2.732877
H	3.279390	3.151532	2.691367
H	1.665153	3.194325	1.987092
H	2.260699	1.716313	2.760905
H	-5.722034	0.016940	-1.826504
H	-6.964430	-0.245032	-0.601041
H	-5.682673	-1.441312	-0.801656

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	1.763002
S1	C19	1.799315
P2	O5	1.483766
P2	O4	1.595405
P2	N6	1.636190
P2	O3	1.623738
O3	C10	1.377209
O4	C13	1.442858
N6	C7	1.468732
N6	H21	1.013961
C7	H20	1.091046
C7	C8	1.519216
C7	C9	1.521301
C8	H22	1.089765
C8	H23	1.092376
C8	H24	1.089954
C9	H26	1.090778
C9	H27	1.090680
C9	H25	1.091751
C10	C14	1.384102
C10	C12	1.388555
C11	C15	1.403125
C11	C12	1.390071
C11	C17	1.497953
C12	H28	1.082117
C13	C18	1.508618
C13	H29	1.092184
C13	H30	1.088949
C14	C16	1.386158
C14	H31	1.082431
C15	C16	1.391200
C16	H32	1.080955
C17	H34	1.092326
C17	H33	1.088566
C17	H35	1.092258
C18	H36	1.090369
C18	H38	1.089290
C18	H37	1.090111
C19	H41	1.088663
C19	H40	1.088887
C19	H39	1.088777

Solvation input


CPCM Dielectric	-0.03729594Eh
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	-1528.84461668	Eh
Nuclear Repulsion	1807.52210651	Eh
Electronic Energy	-3336.36672318	Eh
One Electron Energy	-5691.87192222	Eh
Two Electron Energy	2355.50519904	Eh
Potential Energy	-3052.54630645	Eh
Kinetic Energy	1523.70168977	Eh
Virial Ratio	2.00337528
Dispersion correction	-0.018421111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47385	-10.57223	0.90163
y	-3.39641	3.67631	0.27990
z	-0.62625	-1.07237	-1.69862
μ [Debye]			4.93958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84461668	Eh
Final Single Point Energy	-1528.86303779
CPCM Dielectric	-0.03729594	Eh
Nuclear Repulsion	1807.52210651	Eh
Dispersion correction	-0.018421111	Eh

Report data

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