Fenamiphos_CONF384_water

Title:	Fenamiphos_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383531
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_CONF384_water
S	-4.767953	-0.490818	0.310851
P	2.152742	0.293980	0.138612
O	0.883603	1.001907	-0.610318
O	3.183858	1.505435	0.074609
O	1.789019	-0.253988	1.469530
N	2.865676	-0.794069	-0.856513
C	2.696787	-2.245735	-0.730341
C	3.883405	-2.930733	-1.388362
C	1.379635	-2.726481	-1.318918
C	-0.420489	0.609023	-0.390608
C	-2.393806	0.609929	1.000000
C	-1.064933	0.951568	0.789194
C	2.916813	2.776078	0.705452
C	-1.093412	-0.081818	-1.380284
C	-3.080685	-0.091748	-0.005730
C	-2.423562	-0.427328	-1.184953
C	-3.073094	0.988144	2.280021
C	3.369419	2.787496	2.144679
C	-5.292860	-1.321850	-1.196446
H	2.714416	-2.481059	0.334584
H	3.060390	-0.483079	-1.801725
H	3.796251	-4.012834	-1.292133
H	3.932020	-2.696068	-2.454179
H	4.824475	-2.627235	-0.929605
H	0.528081	-2.297768	-0.789240
H	1.298891	-3.812310	-1.251324
H	1.300106	-2.448971	-2.371998
H	-0.535347	1.507793	1.553083
H	3.469023	3.509487	0.119457
H	1.857467	3.028960	0.628505
H	-0.594335	-0.346285	-2.303410
H	-2.932871	-0.964921	-1.972365
H	-3.434791	0.110145	2.819796
H	-2.392754	1.522985	2.940254
H	-3.937653	1.631630	2.102310
H	2.810065	2.076542	2.752036
H	4.432104	2.562714	2.232569
H	3.203524	3.781844	2.560280
H	-4.745288	-2.246994	-1.367631
H	-5.210889	-0.674837	-2.068125
H	-6.343484	-1.568360	-1.051205

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	1.762485
S1	C19	1.799468
P2	O5	1.484556
P2	O4	1.592143
P2	N6	1.637803
P2	O3	1.634861
O3	C10	1.379596
O4	C13	1.443541
N6	C7	1.466894
N6	H21	1.013930
C7	H20	1.090758
C7	C9	1.520667
C7	C8	1.519959
C8	H22	1.089862
C8	H23	1.092427
C8	H24	1.090038
C9	H26	1.090923
C9	H27	1.091931
C9	H25	1.090641
C10	C14	1.381863
C10	C12	1.387292
C11	C12	1.388186
C11	C17	1.497642
C11	C15	1.405577
C12	H28	1.083224
C13	C18	1.508760
C13	H30	1.091826
C13	H29	1.089135
C14	C16	1.388103
C14	H31	1.082212
C15	C16	1.391040
C16	H32	1.080935
C17	H34	1.088497
C17	H35	1.092299
C17	H33	1.092275
C18	H37	1.089748
C18	H38	1.090401
C18	H36	1.089594
C19	H39	1.088591
C19	H40	1.088655
C19	H41	1.088886

Solvation input


CPCM Dielectric	-0.03773452Eh
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	-1528.84368138	Eh
Nuclear Repulsion	1825.42459839	Eh
Electronic Energy	-3354.26827977	Eh
One Electron Energy	-5727.53165378	Eh
Two Electron Energy	2373.26337402	Eh
Potential Energy	-3052.54500483	Eh
Kinetic Energy	1523.70132345	Eh
Virial Ratio	2.00337491
Dispersion correction	-0.019155161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00351	-5.14408	-0.14057
y	-6.59345	6.65730	0.06385
z	-2.12015	0.09478	-2.02537
μ [Debye]			5.16303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84368138	Eh
Final Single Point Energy	-1528.86283654
CPCM Dielectric	-0.03773452	Eh
Nuclear Repulsion	1825.42459839	Eh
Dispersion correction	-0.019155161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License