Fenamiphos_CONF304_water

Title:	Fenamiphos_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383547
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_CONF304_water
S	-4.555677	-1.322104	0.192253
P	1.953427	0.994309	0.158871
O	0.585974	1.510426	-0.555035
O	2.908418	1.881285	-0.760824
O	2.014168	1.249167	1.621231
N	2.204949	-0.575685	-0.226846
C	2.129073	-1.709408	0.698061
C	3.296182	-2.648302	0.437786
C	0.794854	-2.432582	0.588872
C	-0.599193	0.836761	-0.321938
C	-2.370358	-0.546306	-1.202460
C	-1.158294	0.111096	-1.362565
C	4.315882	1.960541	-0.454098
C	-1.229977	0.906860	0.905712
C	-3.015349	-0.478227	0.044709
C	-2.435752	0.242686	1.083947
C	-2.972590	-1.305538	-2.344710
C	4.630025	3.214046	0.324222
C	-5.093694	-0.922732	1.863109
H	2.228726	-1.307651	1.706683
H	2.149364	-0.826722	-1.207540
H	3.271216	-3.490581	1.129338
H	3.257207	-3.050389	-0.576842
H	4.250957	-2.137261	0.563924
H	0.637360	-2.810816	-0.423597
H	-0.037433	-1.774133	0.839754
H	0.763603	-3.284064	1.269830
H	-0.647540	0.065022	-2.317154
H	4.645399	1.070986	0.088775
H	4.828708	1.958842	-1.415046
H	-0.806000	1.479457	1.719919
H	-2.913590	0.307048	2.051263
H	-3.947117	-0.898894	-2.624197
H	-2.331536	-1.262999	-3.223408
H	-3.125053	-2.358221	-2.096562
H	5.706829	3.278812	0.481724
H	4.318498	4.107119	-0.217436
H	4.148234	3.212802	1.301441
H	-6.065437	-1.397991	1.986351
H	-5.216357	0.149617	2.005306
H	-4.418859	-1.323094	2.617692

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	1.762529
S1	C19	1.800200
P2	O5	1.485644
P2	O4	1.595172
P2	N6	1.636130
P2	O3	1.626643
O3	C10	1.383033
O4	C13	1.442677
N6	H21	1.013839
N6	C7	1.465107
C7	C9	1.521527
C7	H20	1.090256
C7	C8	1.520332
C8	H23	1.092091
C8	H24	1.090261
C8	H22	1.090092
C9	H25	1.092227
C9	H27	1.090735
C9	H26	1.090504
C10	C14	1.382001
C10	C12	1.386394
C11	C15	1.405731
C11	C17	1.497949
C11	C12	1.388132
C12	H28	1.083620
C13	H29	1.092978
C13	H30	1.089227
C13	C18	1.508556
C14	C16	1.388088
C14	H31	1.081923
C15	C16	1.391281
C16	H32	1.080820
C17	H34	1.088517
C17	H33	1.092326
C17	H35	1.092229
C18	H36	1.090187
C18	H38	1.089533
C18	H37	1.089964
C19	H41	1.088617
C19	H39	1.088735
C19	H40	1.088668

Solvation input


CPCM Dielectric	-0.03792491Eh
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	-1528.84501992	Eh
Nuclear Repulsion	1837.50167815	Eh
Electronic Energy	-3366.34669807	Eh
One Electron Energy	-5751.38380214	Eh
Two Electron Energy	2385.03710407	Eh
Potential Energy	-3052.54628906	Eh
Kinetic Energy	1523.70126914	Eh
Virial Ratio	2.00337583
Dispersion correction	-0.020037670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53562	-8.24423	0.29139
y	-11.15414	9.54508	-1.60906
z	2.01167	-2.83383	-0.82216
μ [Debye]			4.65221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84501992	Eh
Final Single Point Energy	-1528.86505759
CPCM Dielectric	-0.03792491	Eh
Nuclear Repulsion	1837.50167815	Eh
Dispersion correction	-0.020037670	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License