Fenamiphos_CONF123_water

Title:	Fenamiphos_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383564
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_CONF123_water
S	-4.731190	1.026492	0.114345
P	2.027768	-0.198263	0.174769
O	0.782526	-1.056467	-0.433086
O	1.969221	1.114883	-0.729764
O	1.924663	0.018054	1.640361
N	3.379486	-0.989049	-0.305480
C	3.912269	-2.149755	0.422143
C	5.374445	-2.321549	0.048263
C	3.120787	-3.422414	0.158943
C	-0.506827	-0.580285	-0.266747
C	-2.420818	0.548345	-1.208487
C	-1.124300	0.066187	-1.325746
C	2.031014	2.439855	-0.158169
C	-1.173347	-0.763919	0.929706
C	-3.097445	0.376129	0.011019
C	-2.469812	-0.286525	1.061393
C	-3.069436	1.248205	-2.362686
C	0.657695	2.942455	0.210945
C	-5.205378	0.704367	1.819819
H	3.854681	-1.911889	1.485707
H	3.531585	-1.037191	-1.307530
H	5.482464	-2.544081	-1.015798
H	5.951170	-1.423494	0.268531
H	5.812937	-3.149260	0.605547
H	2.089756	-3.338443	0.502955
H	3.571660	-4.266733	0.681894
H	3.106297	-3.658625	-0.906947
H	-0.591567	0.196463	-2.260050
H	2.700274	2.451219	0.703246
H	2.478394	3.064454	-0.929676
H	-0.704259	-1.284777	1.753803
H	-2.975665	-0.440576	2.004050
H	-3.342274	2.274829	-2.108136
H	-2.400831	1.286487	-3.220854
H	-3.985194	0.743541	-2.678539
H	0.197689	2.333402	0.989820
H	0.740669	3.961737	0.589981
H	-0.006438	2.962094	-0.653314
H	-5.258757	-0.360736	2.038392
H	-6.201545	1.127500	1.939494
H	-4.538176	1.195244	2.526531

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	C19	1.799239
S1	C15	1.761468
P2	O3	1.629917
P2	O5	1.485053
P2	N6	1.638024
P2	O4	1.595607
O3	C10	1.384503
O4	C13	1.444330
N6	H21	1.014670
N6	C7	1.469875
C7	H20	1.091359
C7	C8	1.518966
C7	C9	1.521637
C8	H23	1.089786
C8	H22	1.092435
C8	H24	1.089929
C9	H27	1.091846
C9	H25	1.090147
C9	H26	1.090706
C10	C14	1.381836
C10	C12	1.385885
C11	C12	1.388231
C11	C15	1.405232
C11	C17	1.497560
C12	H28	1.083374
C13	C18	1.508263
C13	H29	1.090905
C13	H30	1.088805
C14	C16	1.387829
C14	H31	1.081884
C15	C16	1.391517
C16	H32	1.080843
C17	H34	1.088554
C17	H33	1.092334
C17	H35	1.092274
C18	H37	1.090637
C18	H38	1.090139
C18	H36	1.090503
C19	H41	1.088835
C19	H40	1.088904
C19	H39	1.088608

Solvation input


CPCM Dielectric	-0.03548771Eh
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	-1528.84473401	Eh
Nuclear Repulsion	1835.33413025	Eh
Electronic Energy	-3364.17886425	Eh
One Electron Energy	-5747.52477123	Eh
Two Electron Energy	2383.34590698	Eh
Potential Energy	-3052.55397522	Eh
Kinetic Energy	1523.70924122	Eh
Virial Ratio	2.00337039
Dispersion correction	-0.019708372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65230	-7.41839	0.23391
y	-1.42674	1.48745	0.06071
z	0.43198	-1.26129	-0.82931
μ [Debye]			2.19561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84473401	Eh
Final Single Point Energy	-1528.86444238
CPCM Dielectric	-0.03548771	Eh
Nuclear Repulsion	1835.33413025	Eh
Dispersion correction	-0.019708372	Eh

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