Phosmet_CONF16_water

Title:	Phosmet_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381192
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF16_water
S	-2.075638	-0.150622	1.670131
S	-3.681269	0.765357	-1.041114
P	-2.015526	0.063743	-0.392174
O	1.016080	-2.596088	0.135455
O	0.792760	1.397824	2.320610
O	-1.553380	-1.385921	-0.867717
O	-0.709725	0.926789	-0.753378
N	0.623200	-0.709840	1.413534
C	2.323340	-0.576632	-0.115639
C	2.256607	0.640899	0.541646
C	1.274156	-1.457522	0.432858
C	1.168296	0.564742	1.535506
C	-0.566261	-1.127056	2.081940
C	3.244879	-0.814203	-1.111997
C	3.103662	1.680861	0.227377
C	4.106386	0.230289	-1.439917
C	4.035667	1.455570	-0.783987
C	-1.227343	-1.640816	-2.243416
C	-0.736078	2.356511	-0.695370
H	-0.746900	-2.174977	1.861603
H	-0.468370	-1.018191	3.161575
H	3.297526	-1.765905	-1.623429
H	3.049082	2.633419	0.737009
H	4.842368	0.088248	-2.219528
H	4.717376	2.246364	-1.065822
H	-0.274949	-1.184989	-2.509831
H	-2.009162	-1.269276	-2.906682
H	-1.155142	-2.719274	-2.350050
H	-1.007394	2.711570	0.299239
H	-1.435932	2.761163	-1.425509
H	0.269023	2.694779	-0.932973

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	P3	2.074287
S1	C13	1.844242
S2	P3	1.920439
P3	O7	1.606373
P3	O6	1.594129
O4	C11	1.204734
O5	C12	1.204758
O6	C18	1.436600
O7	C19	1.431141
N8	C11	1.394452
N8	C12	1.391606
N8	C13	1.426763
C9	C11	1.475670
C9	C14	1.377826
C9	C10	1.385229
C10	C12	1.475798
C10	C15	1.377602
C13	H21	1.089516
C13	H20	1.085964
C14	C16	1.393086
C14	H22	1.081698
C15	C17	1.393645
C15	H23	1.081698
C16	C17	1.391603
C16	H24	1.081498
C17	H25	1.081440
C18	H28	1.086119
C18	H27	1.090507
C18	H26	1.088949
C19	H31	1.086788
C19	H29	1.090379
C19	H30	1.089331

Solvation input


CPCM Dielectric	-0.03558065Eh
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	-1920.01771501	Eh
Nuclear Repulsion	2029.41959281	Eh
Electronic Energy	-3949.43730782	Eh
One Electron Energy	-6678.05842487	Eh
Two Electron Energy	2728.62111704	Eh
Potential Energy	-3834.73643284	Eh
Kinetic Energy	1914.71871783	Eh
Virial Ratio	2.00276751
Dispersion correction	-0.019401606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75430	-7.42826	3.32604
y	2.58283	-2.23147	0.35136
z	-8.50070	7.35313	-1.14757
μ [Debye]			8.98766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01771501	Eh
Final Single Point Energy	-1920.03711662
CPCM Dielectric	-0.03558065	Eh
Nuclear Repulsion	2029.41959281	Eh
Dispersion correction	-0.019401606	Eh

Report data

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