Phosmet_CONF14_gas

Title:	Phosmet_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381231
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_CONF14_gas
S	-2.180917	-0.203451	1.375995
S	-3.543157	-0.978447	-1.486578
P	-1.937718	-0.308886	-0.696791
O	0.855363	-1.574822	2.098036
O	0.794716	2.626693	0.321942
O	-0.585831	-1.129626	-0.955562
O	-1.367374	1.111427	-1.157059
N	0.491377	0.568002	1.332336
C	2.388994	-0.467444	0.581410
C	2.365761	0.805657	0.040914
C	1.186892	-0.635034	1.431320
C	1.149598	1.499651	0.524265
C	-0.761942	0.815385	1.961300
C	3.420527	-1.343788	0.321541
C	3.371218	1.259929	-0.784402
C	4.439883	-0.898483	-0.514742
C	4.415819	0.382415	-1.058514
C	-0.600478	-2.548099	-0.818747
C	-2.229148	2.242828	-1.182286
H	-0.708269	0.594078	3.027431
H	-0.998761	1.868725	1.834590
H	3.437231	-2.334797	0.754943
H	3.347601	2.258372	-1.199365
H	5.267362	-1.555952	-0.745512
H	5.224374	0.698755	-1.703731
H	-1.301586	-2.999367	-1.521145
H	-0.861791	-2.846246	0.197746
H	0.408117	-2.888337	-1.039420
H	-3.016721	2.114277	-1.925132
H	-1.609841	3.096976	-1.439433
H	-2.689090	2.418156	-0.207088

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	2.089666
S1	C13	1.842308
S2	P3	1.910369
P3	O6	1.602553
P3	O7	1.598258
O4	C11	1.199009
O5	C12	1.198791
O6	C18	1.425131
O7	C19	1.422448
N8	C12	1.397928
N8	C11	1.393138
N8	C13	1.423939
C9	C11	1.481716
C9	C14	1.378249
C9	C10	1.383279
C10	C12	1.481320
C10	C15	1.377844
C13	H20	1.090180
C13	H21	1.087044
C14	C16	1.391673
C14	H22	1.081765
C15	C17	1.391531
C15	H23	1.081499
C16	C17	1.391750
C16	H24	1.081777
C17	H25	1.081729
C18	H28	1.087071
C18	H27	1.091070
C18	H26	1.090210
C19	H30	1.085926
C19	H29	1.090237
C19	H31	1.092382

Total SCF energy

	Value	Units
Total Energy	-1920.00198122	Eh
Nuclear Repulsion	2015.75257311	Eh
Electronic Energy	-3935.75455433	Eh
One Electron Energy	-6650.37036104	Eh
Two Electron Energy	2714.61580671	Eh
Potential Energy	-3834.77426705	Eh
Kinetic Energy	1914.77228583	Eh
Virial Ratio	2.00273124
Dispersion correction	-0.018679157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15467	-6.27560	1.87907
y	1.02669	-0.67963	0.34706
z	-3.09908	3.05460	-0.04447
μ [Debye]			4.85831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00198122	Eh
Final Single Point Energy	-1920.02066038
Nuclear Repulsion	2015.75257311	Eh
Dispersion correction	-0.018679157	Eh

Report data

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