Terbufos_CONF243_gas

Title:	Terbufos_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391786
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_CONF243_gas
S	1.797991	-1.256260	-1.022565
S	0.865308	1.489867	0.101502
S	-1.746021	0.260244	-1.715572
P	-1.078844	0.727773	0.028201
O	-1.181609	-0.440731	1.123078
O	-1.756650	1.950906	0.802312
C	3.057851	-1.473023	0.307991
C	2.406288	-1.397877	1.684919
C	3.602590	-2.880248	0.066348
C	4.182427	-0.455669	0.183928
C	1.622465	0.517586	-1.240929
C	-1.407568	-1.817266	0.796592
C	-3.178833	1.981619	0.991707
C	-2.879206	-2.154897	0.856992
C	-3.817617	2.962907	0.037997
H	1.951985	-0.425804	1.866015
H	1.629809	-2.155229	1.792350
H	3.154666	-1.574003	2.462084
H	2.808881	-3.629063	0.087368
H	4.316952	-3.138126	0.850994
H	4.110948	-2.954813	-0.894992
H	3.851396	0.555136	0.425404
H	4.978645	-0.704454	0.889024
H	4.615061	-0.451906	-0.817405
H	2.582474	0.997230	-1.428812
H	1.011281	0.637663	-2.136401
H	-0.993576	-2.048788	-0.185544
H	-0.843854	-2.386638	1.535976
H	-3.614091	0.986292	0.864310
H	-3.338103	2.274463	2.029930
H	-3.018403	-3.222231	0.681327
H	-3.304042	-1.918030	1.832595
H	-3.434094	-1.617557	0.088106
H	-3.674284	2.651357	-0.995726
H	-4.889196	3.018716	0.232314
H	-3.400117	3.961521	0.161626

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	1.795835
S1	C7	1.845159
S2	C11	1.822289
S2	P4	2.089471
S3	P4	1.924696
P4	O6	1.598350
P4	O5	1.604593
O5	C12	1.432655
O6	C13	1.435067
C7	C9	1.528206
C7	C8	1.525160
C7	C10	1.521536
C8	H18	1.093195
C8	H17	1.089974
C8	H16	1.088170
C9	H20	1.092009
C9	H21	1.090029
C9	H19	1.091393
C10	H22	1.090697
C10	H23	1.092253
C10	H24	1.090804
C11	H25	1.089484
C11	H26	1.090795
C12	C14	1.511079
C12	H28	1.090251
C12	H27	1.090680
C13	H30	1.090427
C13	H29	1.093780
C13	C15	1.510144
C14	H32	1.090134
C14	H33	1.089872
C14	H31	1.090613
C15	H34	1.089124
C15	H35	1.090484
C15	H36	1.089413

Total SCF energy

	Value	Units
Total Energy	-2042.17951629	Eh
Nuclear Repulsion	1734.07086214	Eh
Electronic Energy	-3776.25037843	Eh
One Electron Energy	-6263.09021593	Eh
Two Electron Energy	2486.83983751	Eh
Potential Energy	-4079.18964161	Eh
Kinetic Energy	2037.01012532	Eh
Virial Ratio	2.00253773
Dispersion correction	-0.018739772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33758	-5.11591	0.22168
y	-10.74959	10.40329	-0.34630
z	8.78875	-7.93489	0.85386
μ [Debye]			2.40886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17951629	Eh
Final Single Point Energy	-2042.19825606
Nuclear Repulsion	1734.07086214	Eh
Dispersion correction	-0.018739772	Eh

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