Terbufos_CONF458_gas

Title:	Terbufos_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391643
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_CONF458_gas
S	3.014692	-0.239616	0.793291
S	0.073910	-0.011770	1.338854
S	-0.999150	0.892592	-1.777951
P	-1.468411	0.550451	0.063016
O	-2.521517	-0.638681	0.301082
O	-2.183003	1.745791	0.842093
C	3.048068	-1.355897	-0.673877
C	4.219456	-2.290769	-0.381296
C	1.758421	-2.154139	-0.810024
C	3.318631	-0.553177	-1.940117
C	1.541321	0.753629	0.549984
C	-2.338317	-1.912372	-0.324136
C	-3.213631	2.524777	0.213018
C	-3.562177	-2.753215	-0.050963
C	-2.693430	3.901117	-0.126564
H	4.042356	-2.886092	0.514935
H	4.358712	-2.977080	-1.218740
H	5.152003	-1.740515	-0.246063
H	1.512568	-2.678558	0.112890
H	1.873433	-2.895201	-1.605280
H	0.912847	-1.520531	-1.079750
H	3.397893	-1.225925	-2.797639
H	2.512029	0.147133	-2.161341
H	4.248095	0.010097	-1.862885
H	1.718915	1.719737	1.017950
H	1.330121	0.920229	-0.507035
H	-2.188007	-1.775949	-1.398333
H	-1.439740	-2.388145	0.080690
H	-3.587639	2.026907	-0.685050
H	-4.033473	2.574300	0.930032
H	-3.712551	-2.904377	1.017619
H	-4.458692	-2.291748	-0.463864
H	-3.443110	-3.731493	-0.516201
H	-3.501918	4.512285	-0.528770
H	-2.300024	4.404124	0.756237
H	-1.906039	3.844150	-0.877204

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	1.843849
S1	C11	1.793476
S2	C11	1.833425
S2	P4	2.079089
S3	P4	1.930395
P4	O5	1.606158
P4	O6	1.595757
O5	C12	1.430646
O6	C13	1.436923
C7	C10	1.523459
C7	C8	1.527003
C7	C9	1.522799
C8	H16	1.090415
C8	H18	1.091197
C8	H17	1.091663
C9	H20	1.093084
C9	H21	1.090507
C9	H19	1.089600
C10	H22	1.092802
C10	H23	1.090862
C10	H24	1.089562
C11	H26	1.090711
C11	H25	1.088070
C12	C14	1.509793
C12	H27	1.093208
C12	H28	1.094388
C13	H30	1.090276
C13	C15	1.510045
C13	H29	1.092832
C14	H31	1.089647
C14	H32	1.089577
C14	H33	1.089794
C15	H36	1.089353
C15	H34	1.090389
C15	H35	1.089551

Total SCF energy

	Value	Units
Total Energy	-2042.18262856	Eh
Nuclear Repulsion	1692.84863892	Eh
Electronic Energy	-3735.03126748	Eh
One Electron Energy	-6180.42016151	Eh
Two Electron Energy	2445.38889402	Eh
Potential Energy	-4079.18329689	Eh
Kinetic Energy	2037.00066832	Eh
Virial Ratio	2.00254392
Dispersion correction	-0.017524536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.47994	-3.96423	-0.48429
y	-8.82061	8.46530	-0.35531
z	-9.38741	9.10474	-0.28267
μ [Debye]			1.68734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18262856	Eh
Final Single Point Energy	-2042.2001531
Nuclear Repulsion	1692.84863892	Eh
Dispersion correction	-0.017524536	Eh

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