Phosmet_CONF27_water

Title:	Phosmet_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381189
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_CONF27_water
S	-2.002213	-1.529579	0.641676
S	-3.319528	-0.072030	-2.015863
P	-1.855402	-0.019553	-0.773616
O	1.094212	-2.654242	0.511028
O	0.494848	1.573702	2.109124
O	-0.383879	-0.248941	-1.358836
O	-1.638221	1.350371	0.024775
N	0.487282	-0.644647	1.455754
C	2.399599	-0.636815	0.192609
C	2.213378	0.646026	0.680672
C	1.295974	-1.480431	0.690286
C	0.984542	0.657159	1.498485
C	-0.797974	-1.025651	1.943498
C	3.456777	-0.950839	-0.632765
C	3.075879	1.673870	0.367777
C	4.333546	0.081259	-0.960816
C	4.146811	1.369804	-0.469513
C	0.187097	0.670250	-2.302495
C	-2.724690	1.998705	0.692504
H	-0.732357	-1.900555	2.589235
H	-1.215460	-0.209057	2.525461
H	3.601387	-1.951501	-1.017050
H	2.928483	2.676552	0.746093
H	5.173414	-0.120601	-1.611343
H	4.844615	2.148349	-0.746147
H	0.494197	1.592205	-1.811046
H	-0.515435	0.901147	-3.103628
H	1.059244	0.178806	-2.726043
H	-3.522138	2.244017	-0.008530
H	-2.327118	2.914970	1.120168
H	-3.125874	1.373728	1.491406

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	2.074797
S1	C13	1.843604
S2	P3	1.920832
P3	O7	1.600402
P3	O6	1.600150
O4	C11	1.204439
O5	C12	1.205293
O6	C18	1.435764
O7	C19	1.430599
N8	C13	1.426514
N8	C11	1.392285
N8	C12	1.394200
C9	C14	1.377490
C9	C11	1.475588
C9	C10	1.385123
C10	C12	1.476137
C10	C15	1.377779
C13	H20	1.089375
C13	H21	1.086187
C14	C16	1.393401
C14	H22	1.081624
C15	C17	1.392985
C15	H23	1.081767
C16	H24	1.081347
C16	C17	1.391617
C17	H25	1.081475
C18	H26	1.088960
C18	H27	1.090265
C18	H28	1.086991
C19	H30	1.086509
C19	H31	1.090775
C19	H29	1.089748

Solvation input


CPCM Dielectric	-0.03754281Eh
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	-1920.01715917	Eh
Nuclear Repulsion	2028.85507908	Eh
Electronic Energy	-3948.87223825	Eh
One Electron Energy	-6676.99335438	Eh
Two Electron Energy	2728.12111613	Eh
Potential Energy	-3834.73891103	Eh
Kinetic Energy	1914.72175186	Eh
Virial Ratio	2.00276563
Dispersion correction	-0.019433464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00736	-5.40112	2.60625
y	9.77860	-7.99945	1.77915
z	-1.33489	1.80734	0.47245
μ [Debye]			8.11033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01715917	Eh
Final Single Point Energy	-1920.03659263
CPCM Dielectric	-0.03754281	Eh
Nuclear Repulsion	2028.85507908	Eh
Dispersion correction	-0.019433464	Eh

Report data

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