Fenamiphos_CONF79_water

Title:	Fenamiphos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383485
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_CONF79_water
S	-4.858233	0.995207	0.377518
P	2.014259	-0.388223	0.156587
O	0.679838	-0.834140	-0.659365
O	1.852401	1.193407	0.058133
O	2.107392	-0.959532	1.523640
N	3.271933	-0.793924	-0.810804
C	3.927152	-2.106843	-0.744922
C	5.317250	-1.988075	-1.345416
C	3.114676	-3.194928	-1.431239
C	-0.597300	-0.392234	-0.386239
C	-2.319707	0.403451	1.108235
C	-1.017692	-0.027067	0.885469
C	2.439875	2.094574	1.019810
C	-1.480868	-0.342914	-1.449172
C	-3.218558	0.448268	0.031278
C	-2.787557	0.069405	-1.235939
C	-2.743155	0.808166	2.486489
C	1.410370	3.119492	1.420818
C	-5.690313	0.849742	-1.211300
H	4.032083	-2.357744	0.311576
H	3.264881	-0.389646	-1.741200
H	5.267458	-1.718304	-2.402714
H	5.910851	-1.233679	-0.829155
H	5.843392	-2.939642	-1.270639
H	2.954664	-2.954832	-2.484284
H	2.139310	-3.327508	-0.961372
H	3.635084	-4.152086	-1.381143
H	-0.346667	-0.082607	1.733113
H	2.793204	1.544262	1.892869
H	3.303733	2.565324	0.549765
H	-1.158128	-0.626889	-2.442525
H	-3.457973	0.095489	-2.083449
H	-3.564789	0.189775	2.854834
H	-1.919078	0.717391	3.192104
H	-3.087461	1.844480	2.512238
H	0.551879	2.654038	1.906218
H	1.856830	3.818147	2.128601
H	1.057770	3.693106	0.563643
H	-5.694115	-0.175982	-1.576312
H	-5.260044	1.509243	-1.963067
H	-6.721471	1.154543	-1.039676

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	1.762827
S1	C19	1.799405
P2	O5	1.484554
P2	O4	1.592936
P2	N6	1.637737
P2	O3	1.626438
O3	C10	1.378753
O4	C13	1.442931
N6	H21	1.014459
N6	C7	1.468812
C7	H20	1.090940
C7	C8	1.518905
C7	C9	1.521538
C8	H24	1.089907
C8	H22	1.092307
C8	H23	1.089955
C9	H27	1.090635
C9	H25	1.091858
C9	H26	1.090730
C10	C12	1.388279
C10	C14	1.383095
C11	C17	1.497560
C11	C15	1.403488
C11	C12	1.389321
C12	H28	1.082525
C13	H30	1.090320
C13	H29	1.090833
C13	C18	1.507032
C14	C16	1.386691
C14	H31	1.082383
C15	C16	1.391092
C16	H32	1.080931
C17	H34	1.088685
C17	H35	1.092317
C17	H33	1.092322
C18	H38	1.090004
C18	H37	1.090139
C18	H36	1.090535
C19	H40	1.088681
C19	H41	1.088873
C19	H39	1.088741

Solvation input


CPCM Dielectric	-0.03545917Eh
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	-1528.84436855	Eh
Nuclear Repulsion	1813.74161164	Eh
Electronic Energy	-3342.58598019	Eh
One Electron Energy	-5704.15668308	Eh
Two Electron Energy	2361.57070289	Eh
Potential Energy	-3052.54601359	Eh
Kinetic Energy	1523.70164504	Eh
Virial Ratio	2.00337515
Dispersion correction	-0.018501774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.48920	-9.15734	0.33186
y	0.41135	0.47400	0.88535
z	-3.00895	1.13326	-1.87569
μ [Debye]			5.33910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84436855	Eh
Final Single Point Energy	-1528.86287033
CPCM Dielectric	-0.03545917	Eh
Nuclear Repulsion	1813.74161164	Eh
Dispersion correction	-0.018501774	Eh

Report data

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