Phosmet_CONF47_water

Title:	Phosmet_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381181
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_CONF47_water
S	-1.610630	0.516804	-1.645122
S	-3.054047	1.604815	1.284809
P	-2.416546	0.124683	0.240139
O	0.822401	1.524609	1.517172
O	1.538253	-0.004743	-2.714723
O	-1.229006	-0.736851	0.888471
O	-3.598561	-0.890803	-0.113910
N	0.925122	0.965038	-0.721828
C	2.516778	0.034945	0.635574
C	2.745771	-0.424005	-0.652153
C	1.337211	0.924942	0.607432
C	1.711855	0.154890	-1.533074
C	-0.239795	1.642077	-1.197673
C	3.326835	-0.329133	1.689507
C	3.793483	-1.269912	-0.944061
C	4.392727	-1.180294	1.405959
C	4.621447	-1.642715	0.113026
C	-1.253304	-1.077260	2.282168
C	-3.387419	-2.118266	-0.831026
H	-0.577842	2.361457	-0.453598
H	-0.012196	2.192325	-2.109781
H	3.151685	0.033193	2.693685
H	3.974002	-1.626736	-1.949628
H	5.054348	-1.489256	2.204214
H	5.456711	-2.304072	-0.072809
H	-0.334523	-1.622720	2.480663
H	-2.107931	-1.714468	2.513503
H	-1.287230	-0.184469	2.906379
H	-3.348989	-1.934169	-1.904424
H	-4.241380	-2.754830	-0.614065
H	-2.477069	-2.626554	-0.514694

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	2.087455
S1	C13	1.829109
S2	P3	1.920556
P3	O7	1.598037
P3	O6	1.604003
O4	C11	1.205096
O5	C12	1.204954
O6	C18	1.434873
O7	C19	1.437185
N8	C11	1.392249
N8	C12	1.390471
N8	C13	1.428930
C9	C14	1.378231
C9	C11	1.477926
C9	C10	1.386115
C10	C15	1.377850
C10	C12	1.476524
C13	H21	1.089273
C13	H20	1.088775
C14	H22	1.081818
C14	C16	1.393198
C15	H23	1.082162
C15	C17	1.393535
C16	C17	1.392057
C16	H24	1.081855
C17	H25	1.081478
C18	H26	1.086778
C18	H27	1.090842
C18	H28	1.089893
C19	H31	1.089569
C19	H29	1.089749
C19	H30	1.086984

Solvation input


CPCM Dielectric	-0.03923906Eh
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	-1920.01813217	Eh
Nuclear Repulsion	1966.87940629	Eh
Electronic Energy	-3886.89753846	Eh
One Electron Energy	-6553.43704160	Eh
Two Electron Energy	2666.53950314	Eh
Potential Energy	-3834.71526803	Eh
Kinetic Energy	1914.69713586	Eh
Virial Ratio	2.00277903
Dispersion correction	-0.016679133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72437	-3.18983	2.53454
y	-11.39361	8.79346	-2.60014
z	4.54176	-4.23147	0.31029
μ [Debye]			9.26308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01813217	Eh
Final Single Point Energy	-1920.0348113
CPCM Dielectric	-0.03923906	Eh
Nuclear Repulsion	1966.87940629	Eh
Dispersion correction	-0.016679133	Eh

Report data

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