Phosmet_CONF32_gas

Title:	Phosmet_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381223
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_CONF32_gas
S	-1.627285	-1.565016	-0.831281
S	-3.005006	1.115787	-2.205849
P	-1.950570	0.483956	-0.741246
O	1.574266	-2.506380	-0.881512
O	0.170407	0.251640	2.469620
O	-0.455877	1.047201	-0.593015
O	-2.520379	0.788499	0.731641
N	0.566649	-1.306333	0.806663
C	2.665228	-0.626627	0.192595
C	2.231428	0.214684	1.201035
C	1.594560	-1.614141	-0.082759
C	0.871630	-0.208047	1.613795
C	-0.724784	-1.904463	0.734515
C	3.904071	-0.476497	-0.392344
C	3.018024	1.244662	1.671007
C	4.705434	0.562749	0.069752
C	4.268973	1.410340	1.084114
C	-0.221945	2.454025	-0.577716
C	-3.901878	0.602043	1.007338
H	-0.646942	-2.991156	0.758806
H	-1.310438	-1.574414	1.589022
H	4.235641	-1.140196	-1.179435
H	2.674856	1.896507	2.463158
H	5.683582	0.717477	-0.365599
H	4.915843	2.209489	1.420817
H	-0.581390	2.899443	0.349815
H	-0.703865	2.938287	-1.428139
H	0.854468	2.589196	-0.648090
H	-4.521292	1.214985	0.351614
H	-4.057289	0.898807	2.041495
H	-4.192355	-0.444319	0.887579

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	C13	1.838872
S1	P3	2.076272
S2	P3	1.912095
P3	O7	1.608361
P3	O6	1.604159
O4	C11	1.197710
O5	C12	1.198108
O6	C18	1.426223
O7	C19	1.421026
N8	C11	1.393707
N8	C12	1.396677
N8	C13	1.425049
C9	C10	1.383090
C9	C11	1.482341
C9	C14	1.378196
C10	C15	1.378572
C10	C12	1.482607
C13	H20	1.089748
C13	H21	1.087247
C14	H22	1.081641
C14	C16	1.391311
C15	C17	1.391677
C15	H23	1.081744
C16	C17	1.392063
C16	H24	1.081779
C17	H25	1.081873
C18	H26	1.089914
C18	H27	1.090860
C18	H28	1.087147
C19	H31	1.092517
C19	H30	1.087061
C19	H29	1.090571

Total SCF energy

	Value	Units
Total Energy	-1920.00178124	Eh
Nuclear Repulsion	1993.87576955	Eh
Electronic Energy	-3913.87755079	Eh
One Electron Energy	-6606.73249596	Eh
Two Electron Energy	2692.85494518	Eh
Potential Energy	-3834.78355281	Eh
Kinetic Energy	1914.78177157	Eh
Virial Ratio	2.00272616
Dispersion correction	-0.017688042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97560	-2.73016	1.24545
y	8.05488	-7.34073	0.71415
z	6.53036	-5.27211	1.25825
μ [Debye]			4.85233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00178124	Eh
Final Single Point Energy	-1920.01946928
Nuclear Repulsion	1993.87576955	Eh
Dispersion correction	-0.017688042	Eh

Report data

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