Phosmet_CONF23_water

Title:	Phosmet_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381190
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_CONF23_water
S	-1.769923	0.049666	-1.782966
S	-3.661188	1.309469	0.589663
P	-2.183023	0.132764	0.247777
O	0.693832	-2.300224	0.542189
O	1.382166	0.945312	-2.580597
O	-0.815258	0.499389	1.004874
O	-2.330695	-1.409815	0.630612
N	0.782642	-0.810465	-1.220343
C	2.348316	-0.536130	0.429005
C	2.564208	0.449047	-0.521243
C	1.194027	-1.349063	-0.002185
C	1.552321	0.288974	-1.584311
C	-0.412443	-1.186589	-1.903317
C	3.129388	-0.636660	1.559702
C	3.569377	1.381293	-0.382755
C	4.148332	0.301575	1.711683
C	4.363624	1.292641	0.758644
C	-0.348635	1.849923	1.075997
C	-2.456128	-1.810880	2.005136
H	-0.230468	-1.278389	-2.973360
H	-0.752789	-2.151968	-1.539780
H	2.960352	-1.405169	2.301880
H	3.736631	2.152906	-1.122151
H	4.782558	0.261645	2.586797
H	5.161715	2.006735	0.909287
H	-1.088205	2.493174	1.552923
H	-0.117537	2.242081	0.084268
H	0.557747	1.835454	1.675855
H	-2.816713	-2.835370	1.997600
H	-3.174214	-1.185625	2.536828
H	-1.492861	-1.769514	2.510543

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	2.074000
S1	C13	1.839990
S2	P3	1.920024
P3	O6	1.605737
P3	O7	1.596220
O4	C11	1.204676
O5	C12	1.205122
O6	C18	1.430642
O7	C19	1.437325
N8	C12	1.390555
N8	C11	1.393999
N8	C13	1.426938
C9	C11	1.476201
C9	C14	1.377917
C9	C10	1.385696
C10	C12	1.476365
C10	C15	1.377906
C13	H20	1.089281
C13	H21	1.086256
C14	H22	1.081669
C14	C16	1.393424
C15	C17	1.393370
C15	H23	1.081696
C16	C17	1.391706
C16	H24	1.081509
C17	H25	1.081468
C18	H28	1.086999
C18	H26	1.090043
C18	H27	1.091201
C19	H30	1.090545
C19	H31	1.088591
C19	H29	1.086121

Solvation input


CPCM Dielectric	-0.03624527Eh
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	-1920.02037780	Eh
Nuclear Repulsion	2007.46689010	Eh
Electronic Energy	-3927.48726790	Eh
One Electron Energy	-6634.12347726	Eh
Two Electron Energy	2706.63620936	Eh
Potential Energy	-3834.73091371	Eh
Kinetic Energy	1914.71053591	Eh
Virial Ratio	2.00277318
Dispersion correction	-0.018806201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29648	-6.11096	3.18551
y	0.11505	-0.36649	-0.25144
z	9.85792	-8.33415	1.52376
μ [Debye]			8.99832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.0203778	Eh
Final Single Point Energy	-1920.039184
CPCM Dielectric	-0.03624527	Eh
Nuclear Repulsion	2007.4668901	Eh
Dispersion correction	-0.018806201	Eh

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