Fenamiphos_CONF548_water

Title:	Fenamiphos_CONF548_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383507
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_CONF548_water
S	-4.500930	-0.901669	-0.407128
P	2.158037	0.394174	0.901753
O	0.826734	1.334421	0.883002
O	3.269117	1.536788	0.942875
O	2.265472	-0.478344	2.096724
N	2.180360	-0.398147	-0.525645
C	2.334915	-1.845316	-0.694601
C	3.426681	-2.135850	-1.711865
C	1.010858	-2.483394	-1.087100
C	-0.406195	0.792357	0.570687
C	-2.248988	-0.680950	1.078745
C	-0.997881	-0.160976	1.386257
C	3.816254	2.186336	-0.219309
C	-1.052272	1.242180	-0.565128
C	-2.912068	-0.217850	-0.069955
C	-2.306910	0.740067	-0.877906
C	-2.867888	-1.719030	1.963920
C	2.845694	3.112649	-0.912553
C	-5.072234	0.046317	-1.827310
H	2.645881	-2.249979	0.268825
H	1.898317	0.103664	-1.359443
H	3.572944	-3.211012	-1.818669
H	3.165172	-1.736544	-2.694101
H	4.375754	-1.694480	-1.407616
H	0.243692	-2.298449	-0.333807
H	1.120716	-3.563077	-1.195508
H	0.653260	-2.087026	-2.039975
H	-0.492631	-0.503608	2.280646
H	4.671133	2.747006	0.154778
H	4.194624	1.431650	-0.911759
H	-0.587956	1.983166	-1.203535
H	-2.797770	1.107765	-1.767876
H	-2.216098	-1.957039	2.802721
H	-3.824800	-1.383593	2.370306
H	-3.059641	-2.647366	1.421038
H	3.382812	3.652778	-1.692228
H	2.025878	2.578828	-1.394101
H	2.428505	3.848028	-0.224708
H	-4.456724	-0.119253	-2.710244
H	-5.128610	1.111313	-1.607208
H	-6.078054	-0.311885	-2.041544

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	1.762321
S1	C19	1.800551
P2	O3	1.629964
P2	O4	1.594289
P2	N6	1.632708
P2	O5	1.483505
O3	C10	1.382566
O4	C13	1.439425
N6	H21	1.013204
N6	C7	1.465173
C7	C9	1.521291
C7	H20	1.090248
C7	C8	1.520260
C8	H24	1.090007
C8	H22	1.090309
C8	H23	1.092071
C9	H26	1.090659
C9	H27	1.092225
C9	H25	1.090962
C10	C12	1.387116
C10	C14	1.381967
C11	C15	1.404866
C11	C17	1.498059
C11	C12	1.389318
C12	H28	1.082869
C13	H29	1.088628
C13	H30	1.091880
C13	C18	1.510175
C14	H31	1.082688
C14	C16	1.387106
C15	C16	1.391620
C16	H32	1.080829
C17	H35	1.092382
C17	H33	1.088607
C17	H34	1.092405
C18	H38	1.089936
C18	H36	1.090013
C18	H37	1.090391
C19	H39	1.088962
C19	H40	1.088963
C19	H41	1.088981

Solvation input


CPCM Dielectric	-0.04470498Eh
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	-1528.84264055	Eh
Nuclear Repulsion	1853.21442756	Eh
Electronic Energy	-3382.05706811	Eh
One Electron Energy	-5782.28541076	Eh
Two Electron Energy	2400.22834265	Eh
Potential Energy	-3052.53514009	Eh
Kinetic Energy	1523.69249954	Eh
Virial Ratio	2.00338004
Dispersion correction	-0.020754408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20570	-3.66751	-0.46181
y	-4.99293	5.68818	0.69525
z	-16.17463	12.40930	-3.76533
μ [Debye]			9.80302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84264055	Eh
Final Single Point Energy	-1528.86339496
CPCM Dielectric	-0.04470498	Eh
Nuclear Repulsion	1853.21442756	Eh
Dispersion correction	-0.020754408	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License