Terbufos_CONF68_gas

Title:	Terbufos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391570
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_CONF68_gas
S	2.110154	0.030648	-0.974121
S	-0.058349	-1.147924	0.872813
S	-1.705905	-0.334946	-1.967685
P	-1.640207	-0.118447	-0.058675
O	-2.874558	-0.624975	0.818251
O	-1.629056	1.371803	0.502781
C	3.593254	-0.085406	0.112142
C	4.448069	-1.280472	-0.293610
C	4.346263	1.213789	-0.165956
C	3.223774	-0.167882	1.586819
C	1.109778	-1.387238	-0.506137
C	-3.411134	-1.938575	0.616754
C	-0.767107	2.379435	-0.042595
C	-4.654151	-1.890340	-0.240897
C	0.238575	2.816526	0.994746
H	3.926779	-2.227477	-0.144386
H	4.741820	-1.221680	-1.340987
H	5.355551	-1.317526	0.314084
H	3.757844	2.085353	0.123071
H	4.604528	1.312416	-1.221280
H	5.275973	1.231445	0.405968
H	4.132317	-0.134126	2.193205
H	2.584462	0.659454	1.891286
H	2.706306	-1.094620	1.835741
H	0.538290	-1.679327	-1.386964
H	1.735130	-2.232951	-0.219659
H	-2.660099	-2.599759	0.174685
H	-3.634004	-2.322352	1.612426
H	-0.262335	2.014616	-0.940214
H	-1.411166	3.206708	-0.342703
H	-4.423719	-1.543826	-1.247011
H	-5.085746	-2.889025	-0.315036
H	-5.405607	-1.230296	0.191022
H	-0.249854	3.187567	1.895026
H	0.895925	1.992723	1.267516
H	0.855273	3.618918	0.588552

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	1.842016
S1	C11	1.797265
S2	P4	2.104701
S2	C11	1.822991
S3	P4	1.922370
P4	O5	1.596619
P4	O6	1.592546
O5	C12	1.433199
O6	C13	1.433776
C7	C9	1.527177
C7	C10	1.522495
C7	C8	1.524312
C8	H16	1.091251
C8	H17	1.089378
C8	H18	1.092789
C9	H19	1.090595
C9	H20	1.090934
C9	H21	1.091682
C10	H22	1.092838
C10	H24	1.090220
C10	H23	1.088993
C11	H26	1.090122
C11	H25	1.089849
C12	H27	1.093912
C12	H28	1.090100
C12	C14	1.510954
C13	C15	1.509477
C13	H30	1.090531
C13	H29	1.092523
C14	H31	1.088777
C14	H32	1.090478
C14	H33	1.089449
C15	H36	1.090478
C15	H34	1.089375
C15	H35	1.088652

Total SCF energy

	Value	Units
Total Energy	-2042.18068321	Eh
Nuclear Repulsion	1718.13410351	Eh
Electronic Energy	-3760.31478672	Eh
One Electron Energy	-6231.08176730	Eh
Two Electron Energy	2470.76698058	Eh
Potential Energy	-4079.19494037	Eh
Kinetic Energy	2037.01425716	Eh
Virial Ratio	2.00253627
Dispersion correction	-0.018347986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99694	-17.12836	0.86858
y	1.88013	-2.17744	-0.29731
z	6.23378	-5.51721	0.71658
μ [Debye]			2.96019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18068321	Eh
Final Single Point Energy	-2042.1990312
Nuclear Repulsion	1718.13410351	Eh
Dispersion correction	-0.018347986	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License