Vamidothion_CONF2_gas

Title:	Vamidothion_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389910
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Vamidothion_CONF2_gas
S	0.763398	0.812260	-1.493420
S	-1.499440	-1.603003	-0.700460
P	-1.782770	-0.206965	0.836178
O	-3.235905	-0.651374	1.342505
O	-2.107306	1.212740	0.210158
O	4.235924	0.329797	0.171830
O	-0.708638	-0.166981	1.845239
N	2.228256	0.366173	1.198218
C	2.448739	1.328635	-1.037275
C	0.989821	-0.966526	-1.783534
C	0.311333	-1.825950	-0.733488
C	2.412836	2.833247	-0.785360
C	3.052102	0.606913	0.166832
C	2.698453	-0.241785	2.417051
C	-3.391276	-1.834988	2.114880
C	-2.923921	1.403192	-0.935038
H	3.111377	1.125061	-1.879947
H	2.059135	-1.189311	-1.803189
H	0.596987	-1.199586	-2.773366
H	0.713245	-1.644880	0.261020
H	0.458384	-2.882616	-0.964170
H	3.410249	3.185520	-0.523859
H	2.088715	3.369160	-1.676861
H	1.736830	3.086754	0.031016
H	1.243235	0.576028	1.131322
H	1.834447	-0.484463	3.028698
H	3.351393	0.426933	2.979947
H	3.255969	-1.156174	2.215357
H	-3.004243	-2.709427	1.587532
H	-2.886054	-1.745432	3.076600
H	-4.457537	-1.967099	2.280661
H	-2.501831	0.901106	-1.806718
H	-3.940661	1.044733	-0.767724
H	-2.952676	2.473072	-1.124553

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	C9	1.820738
S1	C10	1.816456
S2	C11	1.824745
S2	P3	2.095341
P3	O5	1.585177
P3	O7	1.474301
P3	O4	1.601708
O4	C15	1.421846
O5	C16	1.419368
O6	C13	1.215834
N8	H25	1.009347
N8	C14	1.440921
N8	C13	1.341803
C9	C12	1.525978
C9	H17	1.091159
C9	C13	1.528006
C10	H18	1.092452
C10	H19	1.090139
C10	C11	1.517087
C11	H21	1.091504
C11	H20	1.087826
C12	H24	1.089826
C12	H22	1.089638
C12	H23	1.089510
C14	H28	1.089776
C14	H27	1.091039
C14	H26	1.086053
C15	H29	1.092032
C15	H30	1.090034
C15	H31	1.087129
C16	H32	1.090906
C16	H34	1.086916
C16	H33	1.090984

Total SCF energy

	Value	Units
Total Energy	-1809.31225750	Eh
Nuclear Repulsion	1731.00930419	Eh
Electronic Energy	-3540.32156168	Eh
One Electron Energy	-5934.50780762	Eh
Two Electron Energy	2394.18624594	Eh
Potential Energy	-3613.60083624	Eh
Kinetic Energy	1804.28857875	Eh
Virial Ratio	2.00278430
Dispersion correction	-0.017359051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75554	-7.51113	-1.75558
y	1.25382	-1.83764	-0.58383
z	1.00633	-1.49185	-0.48552
μ [Debye]			4.86186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.3122575	Eh
Final Single Point Energy	-1809.32961655
Nuclear Repulsion	1731.00930419	Eh
Dispersion correction	-0.017359051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License