Fenamiphos_CONF688_water

Title:	Fenamiphos_CONF688_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383490
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_CONF688_water
S	-4.862632	-0.773441	-0.236049
P	1.910442	0.344417	0.762673
O	0.628532	1.300990	0.506027
O	3.044122	1.430161	1.026264
O	1.821286	-0.546760	1.946546
N	2.156002	-0.372163	-0.688803
C	3.091967	-1.484821	-0.866026
C	3.809032	-1.330444	-2.196760
C	2.390440	-2.829883	-0.752367
C	-0.641842	0.784291	0.314836
C	-2.640974	-0.225245	1.205899
C	-1.348469	0.250553	1.381368
C	3.531136	2.336207	0.019080
C	-1.208082	0.856538	-0.942893
C	-3.221808	-0.154165	-0.072014
C	-2.500849	0.388916	-1.130786
C	-3.393895	-0.797792	2.366826
C	5.007561	2.115695	-0.187684
C	-5.256687	-0.466633	-1.965239
H	3.836963	-1.413217	-0.069277
H	1.473571	-0.251969	-1.426174
H	4.524914	-2.139395	-2.343432
H	3.099907	-1.358394	-3.027138
H	4.351605	-0.385680	-2.246172
H	1.917705	-2.944842	0.223270
H	3.099736	-3.648364	-0.880631
H	1.618365	-2.931272	-1.517924
H	-0.902202	0.219379	2.367466
H	2.989182	2.206392	-0.919312
H	3.331680	3.345903	0.378525
H	-0.655284	1.279832	-1.771982
H	-2.929031	0.455237	-2.120840
H	-3.690681	-1.832867	2.183033
H	-2.787518	-0.783895	3.270763
H	-4.307932	-0.235572	2.571052
H	5.388675	2.854302	-0.893097
H	5.562053	2.228407	0.744169
H	5.210561	1.125002	-0.595832
H	-6.274031	-0.827338	-2.109213
H	-4.601225	-1.015748	-2.638997
H	-5.232747	0.594781	-2.206679

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	1.761452
S1	C19	1.799863
P2	N6	1.637244
P2	O4	1.591713
P2	O5	1.484487
P2	O3	1.619936
O3	C10	1.384696
O4	C13	1.439626
N6	C7	1.464734
N6	H21	1.011867
C7	C9	1.521266
C7	H20	1.093140
C7	C8	1.519496
C8	H24	1.090599
C8	H22	1.090138
C8	H23	1.092322
C9	H27	1.091997
C9	H25	1.090212
C9	H26	1.090625
C10	C14	1.381206
C10	C12	1.386250
C11	C15	1.405518
C11	C17	1.497482
C11	C12	1.388432
C12	H28	1.082827
C13	H30	1.090169
C13	H29	1.091396
C13	C18	1.507053
C14	C16	1.387523
C14	H31	1.082660
C15	C16	1.391300
C16	H32	1.080715
C17	H34	1.088572
C17	H35	1.092366
C17	H33	1.092356
C18	H38	1.090535
C18	H36	1.090136
C18	H37	1.090191
C19	H39	1.088956
C19	H40	1.088626
C19	H41	1.088791

Solvation input


CPCM Dielectric	-0.04398159Eh
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	-1528.84375083	Eh
Nuclear Repulsion	1815.49970191	Eh
Electronic Energy	-3344.34345274	Eh
One Electron Energy	-5707.03215463	Eh
Two Electron Energy	2362.68870189	Eh
Potential Energy	-3052.54617864	Eh
Kinetic Energy	1523.70242781	Eh
Virial Ratio	2.00337423
Dispersion correction	-0.019053954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10734	-12.12305	-0.01570
y	-5.59949	6.21212	0.61263
z	-13.82684	10.23824	-3.58860
μ [Debye]			9.25354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84375083	Eh
Final Single Point Energy	-1528.86280478
CPCM Dielectric	-0.04398159	Eh
Nuclear Repulsion	1815.49970191	Eh
Dispersion correction	-0.019053954	Eh

Report data

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