Terbufos_CONF148_gas

Title:	Terbufos_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391852
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_CONF148_gas
S	2.109452	0.145487	-1.042760
S	0.103504	-1.657048	0.507304
S	-1.679223	0.086686	-1.796845
P	-1.338989	-0.212750	0.072882
O	-2.560210	-0.765114	0.953204
O	-0.886241	1.038959	0.947817
C	3.396265	0.106531	0.276663
C	2.800876	0.475746	1.630866
C	4.091665	-1.246100	0.340264
C	4.389589	1.180584	-0.164218
C	1.230610	-1.412408	-0.910308
C	-3.400174	-1.815232	0.456362
C	-1.222829	2.393985	0.623698
C	-4.714899	-1.256368	-0.034688
C	0.026373	3.239217	0.678902
H	2.321026	1.453010	1.595779
H	2.054094	-0.245386	1.957650
H	3.590677	0.511570	2.386157
H	4.945478	-1.187494	1.018937
H	4.462582	-1.555860	-0.637484
H	3.436081	-2.027136	0.727643
H	4.851803	0.933826	-1.120196
H	3.909438	2.155905	-0.262207
H	5.181569	1.279007	0.581079
H	0.641482	-1.489895	-1.824302
H	1.913544	-2.260646	-0.881504
H	-2.896745	-2.369630	-0.340616
H	-3.549074	-2.502232	1.290064
H	-1.674508	2.444377	-0.369340
H	-1.964061	2.730281	1.351162
H	-5.228196	-0.705294	0.753014
H	-4.562085	-0.592439	-0.884366
H	-5.365605	-2.071179	-0.353785
H	0.750296	2.903254	-0.062769
H	-0.225060	4.279280	0.469272
H	0.491881	3.198798	1.663608

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	1.843443
S1	C11	1.793584
S2	P4	2.086985
S2	C11	1.827523
S3	P4	1.923876
P4	O6	1.592880
P4	O5	1.603575
O5	C12	1.433576
O6	C13	1.433332
C7	C9	1.522247
C7	C10	1.527959
C7	C8	1.524688
C8	H18	1.093405
C8	H16	1.089281
C8	H17	1.088349
C9	H21	1.090812
C9	H19	1.092258
C9	H20	1.090652
C10	H24	1.091965
C10	H22	1.090149
C10	H23	1.091512
C11	H25	1.090166
C11	H26	1.089374
C12	H28	1.090504
C12	H27	1.093605
C12	C14	1.510616
C13	C15	1.509295
C13	H29	1.092098
C13	H30	1.091661
C14	H32	1.089085
C14	H33	1.090485
C14	H31	1.089785
C15	H36	1.089944
C15	H35	1.090364
C15	H34	1.089501

Total SCF energy

	Value	Units
Total Energy	-2042.18043121	Eh
Nuclear Repulsion	1731.42269821	Eh
Electronic Energy	-3773.60312942	Eh
One Electron Energy	-6257.91138441	Eh
Two Electron Energy	2484.30825499	Eh
Potential Energy	-4079.19609555	Eh
Kinetic Energy	2037.01566434	Eh
Virial Ratio	2.00253546
Dispersion correction	-0.018353862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.56506	-12.27647	0.28859
y	6.30831	-6.43991	-0.13161
z	6.66400	-5.99654	0.66746
μ [Debye]			1.87836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18043121	Eh
Final Single Point Energy	-2042.19878507
Nuclear Repulsion	1731.42269821	Eh
Dispersion correction	-0.018353862	Eh

Report data

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