Phosmet_CONF35_water

Title:	Phosmet_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381186
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_CONF35_water
S	-1.770950	-0.506296	1.757489
S	-3.542523	1.538704	-0.135073
P	-1.969782	0.438695	-0.081822
O	0.712540	-2.228682	-1.172721
O	1.333440	0.229602	2.616459
O	-1.845310	-0.691748	-1.210201
O	-0.554899	1.166620	-0.230817
N	0.764988	-1.181754	0.888763
C	2.267306	-0.444721	-0.677069
C	2.466120	0.299477	0.473996
C	1.172538	-1.401503	-0.427057
C	1.497728	-0.160711	1.488663
C	-0.423931	-1.729961	1.457573
C	3.001716	-0.222913	-1.821446
C	3.415501	1.296241	0.535391
C	3.960734	0.786382	-1.773393
C	4.165117	1.530705	-0.615623
C	-2.912056	-1.618949	-1.429619
C	-0.226433	1.941047	-1.393799
H	-0.789797	-2.529348	0.818371
H	-0.229904	-2.151050	2.443424
H	2.840146	-0.799341	-2.722474
H	3.572367	1.878520	1.433300
H	4.555809	0.998119	-2.651255
H	4.918202	2.306987	-0.611614
H	-3.829329	-1.100535	-1.708909
H	-3.097202	-2.224472	-0.541027
H	-2.601005	-2.267023	-2.243909
H	-1.002984	2.676356	-1.605839
H	-0.082172	1.300080	-2.262061
H	0.702771	2.457422	-1.167798

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	2.077404
S1	C13	1.844388
S2	P3	1.919992
P3	O6	1.602072
P3	O7	1.598114
O4	C11	1.204922
O5	C12	1.204682
O6	C18	1.430312
O7	C19	1.435324
N8	C11	1.394908
N8	C12	1.392594
N8	C13	1.427447
C9	C11	1.475281
C9	C14	1.377736
C9	C10	1.385030
C10	C15	1.377909
C10	C12	1.476179
C13	H21	1.089433
C13	H20	1.086948
C14	H22	1.081770
C14	C16	1.393090
C15	H23	1.081617
C15	C17	1.393460
C16	C17	1.391481
C16	H24	1.081475
C17	H25	1.081558
C18	H27	1.091115
C18	H28	1.086196
C18	H26	1.090021
C19	H31	1.086802
C19	H30	1.088820
C19	H29	1.090262

Solvation input


CPCM Dielectric	-0.03762754Eh
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	-1920.01752967	Eh
Nuclear Repulsion	2025.28822274	Eh
Electronic Energy	-3945.30575240	Eh
One Electron Energy	-6669.94887464	Eh
Two Electron Energy	2724.64312223	Eh
Potential Energy	-3834.73564138	Eh
Kinetic Energy	1914.71811171	Eh
Virial Ratio	2.00276773
Dispersion correction	-0.019234932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57968	-4.12615	2.45353
y	-0.25280	-0.31122	-0.56402
z	-10.14698	8.38692	-1.76007
μ [Debye]			7.80782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01752967	Eh
Final Single Point Energy	-1920.0367646
CPCM Dielectric	-0.03762754	Eh
Nuclear Repulsion	2025.28822274	Eh
Dispersion correction	-0.019234932	Eh

Report data

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