Phosmet_CONF13_gas

Title:	Phosmet_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381232
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_CONF13_gas
S	-2.188224	-0.368602	1.377745
S	-3.521688	-0.549032	-1.592186
P	-1.883410	-0.184496	-0.681068
O	0.860777	-1.988051	1.707906
O	0.839329	2.503184	0.910508
O	-0.609141	-1.087615	-1.040600
O	-1.164739	1.222421	-0.916401
N	0.520349	0.276837	1.449569
C	2.345711	-0.600474	0.385777
C	2.333700	0.760804	0.140493
C	1.185011	-0.930783	1.244397
C	1.167467	1.352451	0.834263
C	-0.703493	0.399168	2.164487
C	3.330404	-1.417769	-0.124601
C	3.305559	1.366943	-0.625518
C	4.314079	-0.818811	-0.905702
C	4.301662	0.550951	-1.152283
C	-0.763094	-2.503163	-1.102053
C	-1.923943	2.423339	-0.823051
H	-0.633598	-0.094210	3.133770
H	-0.898520	1.457216	2.319873
H	3.337510	-2.480418	0.077253
H	3.290593	2.432430	-0.810583
H	5.104289	-1.424915	-1.327992
H	5.081504	0.986053	-1.762684
H	-1.069316	-2.910528	-0.137733
H	0.210962	-2.907626	-1.364096
H	-1.492606	-2.780386	-1.863232
H	-1.230212	3.242124	-0.987574
H	-2.375068	2.534302	0.164688
H	-2.710888	2.442652	-1.577197

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	2.089382
S1	C13	1.847393
S2	P3	1.909706
P3	O6	1.602700
P3	O7	1.597274
O4	C11	1.199076
O5	C12	1.199031
O6	C18	1.425221
O7	C19	1.423836
N8	C12	1.397966
N8	C11	1.393635
N8	C13	1.422625
C9	C11	1.481066
C9	C14	1.377707
C9	C10	1.383252
C10	C15	1.377929
C10	C12	1.480359
C13	H20	1.089870
C13	H21	1.087035
C14	H22	1.081674
C14	C16	1.391577
C15	C17	1.391239
C15	H23	1.081543
C16	H24	1.081722
C16	C17	1.391835
C17	H25	1.081692
C18	H27	1.086758
C18	H28	1.090153
C18	H26	1.090702
C19	H30	1.091538
C19	H29	1.085698
C19	H31	1.090134

Total SCF energy

	Value	Units
Total Energy	-1920.00174551	Eh
Nuclear Repulsion	2025.90282899	Eh
Electronic Energy	-3945.90457450	Eh
One Electron Energy	-6670.67520907	Eh
Two Electron Energy	2724.77063457	Eh
Potential Energy	-3834.78534692	Eh
Kinetic Energy	1914.78360141	Eh
Virial Ratio	2.00272519
Dispersion correction	-0.018942862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11104	-6.25868	1.85236
y	1.10517	-0.84609	0.25908
z	-3.22060	3.15758	-0.06302
μ [Debye]			4.75685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00174551	Eh
Final Single Point Energy	-1920.02068837
Nuclear Repulsion	2025.90282899	Eh
Dispersion correction	-0.018942862	Eh

Report data

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