Terbufos_CONF160_gas

Title:	Terbufos_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391843
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_CONF160_gas
S	1.782126	-1.163579	-0.908733
S	0.870567	1.508333	0.363415
S	-1.524457	0.609833	-1.897119
P	-1.089260	0.899044	-0.044836
O	-1.414674	-0.325016	0.935663
O	-1.816140	2.101117	0.718896
C	3.184883	-1.565366	0.214302
C	3.086530	-3.080376	0.380375
C	4.508447	-1.198876	-0.446223
C	3.048878	-0.883698	1.568798
C	1.751773	0.631622	-0.971593
C	-1.462857	-1.698674	0.541852
C	-3.117375	2.562192	0.339552
C	-2.782784	-2.293974	0.973223
C	-4.216361	1.588549	0.701264
H	2.150215	-3.369079	0.859391
H	3.151612	-3.597785	-0.577960
H	3.906405	-3.436978	1.006737
H	4.597237	-0.125346	-0.619520
H	4.628716	-1.704474	-1.403713
H	5.342672	-1.486566	0.198218
H	3.165313	0.197376	1.501980
H	2.079396	-1.081280	2.024290
H	3.826890	-1.252052	2.242148
H	2.759313	1.048536	-0.972432
H	1.283828	0.898248	-1.919066
H	-1.332280	-1.791344	-0.537710
H	-0.622537	-2.205904	1.018051
H	-3.242355	3.503902	0.872557
H	-3.129122	2.776028	-0.731881
H	-3.616011	-1.822587	0.452525
H	-2.799897	-3.357858	0.734948
H	-2.941442	-2.187308	2.045987
H	-5.185544	2.050560	0.510842
H	-4.161320	0.681329	0.100298
H	-4.173857	1.312348	1.753939

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	C11	1.796558
S1	C7	1.841295
S2	C11	1.824114
S2	P4	2.092564
S3	P4	1.924576
P4	O6	1.598944
P4	O5	1.601748
O5	C12	1.429806
O6	C13	1.431679
C7	C9	1.523952
C7	C8	1.527255
C7	C10	1.522441
C8	H16	1.090638
C8	H18	1.091645
C8	H17	1.091033
C9	H19	1.091046
C9	H20	1.089441
C9	H21	1.092704
C10	H22	1.089377
C10	H23	1.089223
C10	H24	1.092880
C11	H26	1.089847
C11	H25	1.090392
C12	H27	1.091372
C12	C14	1.510851
C12	H28	1.090956
C13	C15	1.512146
C13	H30	1.092626
C13	H29	1.089281
C14	H32	1.090375
C14	H33	1.089666
C14	H31	1.089770
C15	H35	1.089604
C15	H36	1.089136
C15	H34	1.090427

Total SCF energy

	Value	Units
Total Energy	-2042.17914695	Eh
Nuclear Repulsion	1723.14596633	Eh
Electronic Energy	-3765.32511328	Eh
One Electron Energy	-6241.29330257	Eh
Two Electron Energy	2475.96818929	Eh
Potential Energy	-4079.19075048	Eh
Kinetic Energy	2037.01160353	Eh
Virial Ratio	2.00253683
Dispersion correction	-0.018175544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93372	-5.64486	0.28886
y	-14.86108	14.44006	-0.42101
z	8.48677	-7.78702	0.69975
μ [Debye]			2.20177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17914695	Eh
Final Single Point Energy	-2042.19732249
Nuclear Repulsion	1723.14596633	Eh
Dispersion correction	-0.018175544	Eh

Report data

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