Terbufos_CONF96_gas

Title:	Terbufos_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391549
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF96_gas
S	2.044786	-0.316524	-0.957309
S	0.011758	-0.738040	1.336102
S	-1.480109	-0.124645	-1.676065
P	-1.587194	0.041867	0.238143
O	-2.796925	-0.697811	0.977750
O	-1.788921	1.536028	0.790700
C	3.609606	-0.197709	0.006759
C	4.383591	0.910891	-0.704312
C	3.358276	0.195602	1.456590
C	4.384738	-1.507219	-0.073694
C	1.037242	-1.453478	0.000226
C	-4.137827	-0.531600	0.488865
C	-1.232943	2.685590	0.145029
C	-4.581579	-1.768992	-0.255573
C	0.232269	2.880490	0.463179
H	5.357585	1.045304	-0.229610
H	4.556884	0.672927	-1.754872
H	3.852877	1.862261	-0.655069
H	4.312277	0.367603	1.961483
H	2.837367	-0.583289	2.014066
H	2.765943	1.106981	1.529437
H	3.847060	-2.331667	0.397417
H	4.585008	-1.785805	-1.107844
H	5.342052	-1.413005	0.445243
H	0.384155	-1.968187	-0.701753
H	1.652684	-2.208102	0.490534
H	-4.758497	-0.351050	1.366794
H	-4.215475	0.348964	-0.154339
H	-1.385311	2.608440	-0.934400
H	-1.825170	3.524943	0.509570
H	-4.519797	-2.653797	0.377261
H	-5.617780	-1.655078	-0.575902
H	-3.968230	-1.929259	-1.141074
H	0.566584	3.830477	0.044188
H	0.406400	2.905059	1.538708
H	0.845164	2.090429	0.028793

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	C7	1.841794
S1	C11	1.795740
S2	P4	2.090554
S2	C11	1.829763
S3	P4	1.924418
P4	O6	1.605780
P4	O5	1.599247
O5	C12	1.436890
O6	C13	1.430907
C7	C8	1.527635
C7	C9	1.523112
C7	C10	1.523850
C8	H17	1.091024
C8	H18	1.090499
C8	H16	1.091821
C9	H19	1.092986
C9	H21	1.089393
C9	H20	1.090320
C10	H22	1.091218
C10	H23	1.089580
C10	H24	1.092988
C11	H26	1.090242
C11	H25	1.088220
C12	H27	1.090224
C12	C14	1.510709
C12	H28	1.093222
C13	C15	1.511969
C13	H29	1.092856
C13	H30	1.090017
C14	H31	1.089576
C14	H33	1.089034
C14	H32	1.090550
C15	H34	1.090777
C15	H35	1.089811
C15	H36	1.090196

Total SCF energy

	Value	Units
Total Energy	-2042.17872110	Eh
Nuclear Repulsion	1717.95713598	Eh
Electronic Energy	-3760.13585708	Eh
One Electron Energy	-6231.00489533	Eh
Two Electron Energy	2470.86903825	Eh
Potential Energy	-4079.18656441	Eh
Kinetic Energy	2037.00784332	Eh
Virial Ratio	2.00253847
Dispersion correction	-0.017994073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69914	-15.35745	0.34168
y	3.60357	-3.33725	0.26632
z	2.05285	-1.49575	0.55709
μ [Debye]			1.79378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1787211	Eh
Final Single Point Energy	-2042.19671517
Nuclear Repulsion	1717.95713598	Eh
Dispersion correction	-0.017994073	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License