Fenamiphos_CONF535_water

Title:	Fenamiphos_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383509
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_CONF535_water
S	-4.543497	-0.890537	-0.411821
P	2.165330	0.361262	0.792747
O	0.837462	1.298368	0.719626
O	3.284797	1.495546	0.804826
O	2.282696	-0.473337	2.013170
N	2.192008	-0.481817	-0.608083
C	2.424988	-1.926794	-0.698521
C	3.179474	-2.233452	-1.980987
C	1.120814	-2.704023	-0.611475
C	-0.403498	0.758455	0.439310
C	-2.273627	-0.641800	1.041146
C	-1.008539	-0.135069	1.310482
C	3.636298	2.293801	-0.341765
C	-1.045979	1.156966	-0.717240
C	-2.935261	-0.228403	-0.127324
C	-2.313932	0.666428	-0.993379
C	-2.911035	-1.608977	1.990570
C	2.944651	3.634994	-0.332680
C	-5.091981	-0.033592	-1.896446
H	3.058313	-2.207757	0.144073
H	1.786913	-0.060182	-1.435125
H	3.388898	-3.300874	-2.051441
H	2.594010	-1.951368	-2.858932
H	4.129476	-1.700375	-2.019663
H	0.611260	-2.515859	0.334456
H	1.304499	-3.776988	-0.682893
H	0.445190	-2.423278	-1.422194
H	-0.503786	-0.438000	2.219473
H	4.716752	2.421073	-0.286181
H	3.422737	1.750465	-1.264624
H	-0.570292	1.852107	-1.397386
H	-2.803358	0.995336	-1.899176
H	-3.846132	-1.217038	2.397048
H	-3.148374	-2.556465	1.501681
H	-2.250862	-1.826695	2.828261
H	3.336234	4.236317	-1.153688
H	1.868145	3.547258	-0.472902
H	3.134089	4.176268	0.594191
H	-4.478349	-0.274171	-2.762790
H	-5.126151	1.045122	-1.752876
H	-6.104815	-0.384687	-2.087980

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	1.762323
S1	C19	1.799806
P2	O3	1.626883
P2	O4	1.593723
P2	O5	1.483160
P2	N6	1.635182
O3	C10	1.382051
O4	C13	1.440637
N6	H21	1.012856
N6	C7	1.466430
C7	C8	1.519213
C7	H20	1.090874
C7	C9	1.520701
C8	H24	1.090032
C8	H22	1.090051
C8	H23	1.092303
C9	H26	1.090915
C9	H27	1.092040
C9	H25	1.090796
C10	C12	1.386867
C10	C14	1.381738
C11	C17	1.497707
C11	C12	1.389160
C11	C15	1.404984
C12	H28	1.082962
C13	C18	1.509058
C13	H30	1.092012
C13	H29	1.089343
C14	C16	1.387294
C14	H31	1.082635
C15	C16	1.391698
C16	H32	1.080827
C17	H34	1.092280
C17	H35	1.088557
C17	H33	1.092358
C18	H38	1.089933
C18	H36	1.090404
C18	H37	1.089140
C19	H39	1.088565
C19	H40	1.088763
C19	H41	1.088938

Solvation input


CPCM Dielectric	-0.04382980Eh
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	-1528.84338637	Eh
Nuclear Repulsion	1845.14640213	Eh
Electronic Energy	-3373.98978850	Eh
One Electron Energy	-5766.19506009	Eh
Two Electron Energy	2392.20527159	Eh
Potential Energy	-3052.54294795	Eh
Kinetic Energy	1523.69956158	Eh
Virial Ratio	2.00337588
Dispersion correction	-0.020189837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.73943	-3.39725	-0.65782
y	-4.35177	5.02175	0.66998
z	-14.03979	10.34523	-3.69456
μ [Debye]			9.68935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84338637	Eh
Final Single Point Energy	-1528.86357621
CPCM Dielectric	-0.0438298	Eh
Nuclear Repulsion	1845.14640213	Eh
Dispersion correction	-0.020189837	Eh

Report data

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