Terbufos_CONF260_water

Title:	Terbufos_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391072
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_CONF260_water
S	1.776622	-1.289946	-0.858701
S	0.471152	1.209994	0.393191
S	-1.565414	0.848317	-2.310305
P	-1.374171	0.649077	-0.405775
O	-1.698342	-0.841588	0.050743
O	-2.352935	1.499470	0.534197
C	3.117958	-1.628465	0.364913
C	2.806827	-1.011665	1.720041
C	3.142757	-3.150028	0.473567
C	4.451284	-1.120499	-0.165148
C	1.613642	0.498744	-0.844052
C	-1.587262	-1.308465	1.412235
C	-2.495535	2.927605	0.391600
C	-1.278006	-2.782728	1.385700
C	-3.873855	3.320501	0.854415
H	1.833470	-1.328754	2.096096
H	3.566653	-1.322682	2.441237
H	2.822818	0.078239	1.690566
H	3.346570	-3.623612	-0.488333
H	2.200514	-3.544566	0.857379
H	3.934916	-3.450733	1.162003
H	4.713897	-1.598824	-1.108677
H	4.446772	-0.040593	-0.320805
H	5.243139	-1.338433	0.555373
H	2.573484	0.984267	-0.665978
H	1.274331	0.809660	-1.832173
H	-0.799824	-0.762625	1.936358
H	-2.532588	-1.112849	1.920092
H	-1.725916	3.414687	0.992379
H	-2.342663	3.212528	-0.651892
H	-0.313980	-2.976897	0.915041
H	-1.237268	-3.156073	2.408835
H	-2.046854	-3.346216	0.856474
H	-3.978016	4.402827	0.780847
H	-4.647482	2.865980	0.235849
H	-4.044359	3.038862	1.893503

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	1.796160
S1	C7	1.846892
S2	C11	1.828095
S2	P4	2.087628
S3	P4	1.924449
P4	O5	1.592350
P4	O6	1.601466
O5	C12	1.443597
O6	C13	1.442303
C7	C9	1.525639
C7	C10	1.522088
C7	C8	1.521058
C8	H17	1.092790
C8	H18	1.090420
C8	H16	1.090590
C9	H19	1.091363
C9	H20	1.091235
C9	H21	1.091734
C10	H23	1.091076
C10	H24	1.092557
C10	H22	1.089958
C11	H26	1.090038
C11	H25	1.090293
C12	C14	1.506584
C12	H28	1.090791
C12	H27	1.092110
C13	H30	1.092441
C13	C15	1.506098
C13	H29	1.091099
C14	H32	1.089886
C14	H31	1.090214
C14	H33	1.090287
C15	H34	1.089813
C15	H36	1.089998
C15	H35	1.089822

Solvation input


CPCM Dielectric	-0.02395842Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18974845	Eh
Nuclear Repulsion	1710.12338900	Eh
Electronic Energy	-3752.31313745	Eh
One Electron Energy	-6215.62583804	Eh
Two Electron Energy	2463.31270059	Eh
Potential Energy	-4079.15511371	Eh
Kinetic Energy	2036.96536526	Eh
Virial Ratio	2.00256479
Dispersion correction	-0.017950081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.82426	-11.43745	1.38680
y	-8.53832	8.94686	0.40855
z	15.75628	-13.24558	2.51070
μ [Debye]			7.36409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18974845	Eh
Final Single Point Energy	-2042.20769853
CPCM Dielectric	-0.02395842	Eh
Nuclear Repulsion	1710.123389	Eh
Dispersion correction	-0.017950081	Eh

Report data

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