Fenamiphos_CONF80_water

Title:	Fenamiphos_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383484
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_CONF80_water
S	-4.903276	0.882505	0.380141
P	2.027068	-0.345710	0.159093
O	0.697152	-0.725062	-0.694183
O	1.937939	1.243782	0.081627
O	2.063123	-0.936239	1.520500
N	3.288375	-0.791281	-0.786855
C	3.866541	-2.141458	-0.743180
C	5.267388	-2.088186	-1.327745
C	3.003073	-3.168437	-1.460646
C	-0.589297	-0.321799	-0.409013
C	-2.314922	0.493706	1.071685
C	-0.996380	0.118862	0.843207
C	2.580475	2.096076	1.053467
C	-1.502152	-0.396381	-1.446244
C	-3.243048	0.409195	0.022709
C	-2.822959	-0.037127	-1.226270
C	-2.724963	0.973759	2.429867
C	1.617905	3.181186	1.461776
C	-5.768430	0.567148	-1.165661
H	3.945058	-2.420191	0.308736
H	3.320091	-0.366771	-1.707689
H	5.896760	-1.378837	-0.790547
H	5.739138	-3.068838	-1.268503
H	5.243453	-1.794610	-2.379502
H	2.868032	-2.898495	-2.509970
H	2.017193	-3.258631	-1.003437
H	3.470685	-4.153051	-1.425787
H	-0.305696	0.166623	1.675063
H	2.893809	1.515854	1.922602
H	3.474993	2.513980	0.590780
H	-1.190594	-0.738029	-2.424947
H	-3.514507	-0.109568	-2.053934
H	-1.879814	0.976744	3.116087
H	-3.124313	1.989858	2.393580
H	-3.502435	0.340877	2.863638
H	1.307466	3.785692	0.609353
H	0.728714	2.767282	1.938782
H	2.105949	3.841718	2.178641
H	-6.811102	0.823254	-0.984362
H	-5.719143	-0.481524	-1.454097
H	-5.399892	1.192429	-1.977105

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	1.762991
S1	C19	1.799290
P2	O5	1.484403
P2	N6	1.638367
P2	O4	1.593873
P2	O3	1.625012
O3	C10	1.378004
O4	C13	1.443513
N6	H21	1.014470
N6	C7	1.469409
C7	H20	1.091047
C7	C8	1.518857
C7	C9	1.521519
C8	H23	1.089833
C8	H24	1.092224
C8	H22	1.089893
C9	H27	1.090569
C9	H25	1.091873
C9	H26	1.090474
C10	C12	1.388508
C10	C14	1.383732
C11	C15	1.403179
C11	C17	1.497746
C11	C12	1.389699
C12	H28	1.082271
C13	H30	1.090360
C13	H29	1.090977
C13	C18	1.506891
C14	C16	1.386356
C14	H31	1.082428
C15	C16	1.391268
C16	H32	1.080978
C17	H33	1.088661
C17	H34	1.092362
C17	H35	1.092318
C18	H36	1.090149
C18	H38	1.090131
C18	H37	1.090647
C19	H41	1.088686
C19	H39	1.088864
C19	H40	1.088732

Solvation input


CPCM Dielectric	-0.03570216Eh
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	-1528.84449721	Eh
Nuclear Repulsion	1810.38591333	Eh
Electronic Energy	-3339.23041054	Eh
One Electron Energy	-5697.43030798	Eh
Two Electron Energy	2358.19989744	Eh
Potential Energy	-3052.54097452	Eh
Kinetic Energy	1523.69647731	Eh
Virial Ratio	2.00337864
Dispersion correction	-0.018388170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.59899	-9.19145	0.40754
y	-0.12831	0.89276	0.76445
z	-2.86520	1.02416	-1.84104
μ [Debye]			5.17173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84449721	Eh
Final Single Point Energy	-1528.86288538
CPCM Dielectric	-0.03570216	Eh
Nuclear Repulsion	1810.38591333	Eh
Dispersion correction	-0.018388170	Eh

Report data

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