Terbufos_CONF340_water

Title:	Terbufos_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391010
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_CONF340_water
S	2.889791	0.059211	0.866945
S	-0.081077	0.226008	1.301979
S	-1.071005	0.611437	-1.936066
P	-1.624865	0.431130	-0.095674
O	-2.549089	-0.818454	0.281106
O	-2.630916	1.549672	0.448090
C	3.040797	-1.210052	-0.464172
C	4.254611	-2.032740	-0.042251
C	1.805298	-2.094183	-0.540567
C	3.302857	-0.537431	-1.804179
C	1.382558	0.943711	0.462017
C	-2.140298	-2.163324	-0.040528
C	-2.526997	2.930628	0.051936
C	-3.342624	-3.061037	0.088423
C	-1.310495	3.621339	0.619232
H	4.452295	-2.797650	-0.795345
H	5.152588	-1.418662	0.046903
H	4.089572	-2.538292	0.910358
H	0.928953	-1.542497	-0.881848
H	1.572303	-2.548827	0.422016
H	1.981977	-2.897223	-1.260417
H	2.465595	0.085635	-2.123345
H	4.197930	0.083858	-1.772800
H	3.446796	-1.298575	-2.574891
H	1.501381	1.970002	0.805590
H	1.202986	0.966089	-0.613741
H	-1.742711	-2.192828	-1.057434
H	-1.346150	-2.468794	0.643621
H	-2.540296	2.996180	-1.037763
H	-3.439811	3.390680	0.425776
H	-3.750038	-3.045773	1.099166
H	-4.128685	-2.779295	-0.611765
H	-3.044854	-4.085135	-0.135753
H	-1.379347	4.686431	0.395735
H	-1.248621	3.510002	1.701668
H	-0.382407	3.259404	0.174982

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	1.845455
S1	C11	1.793895
S2	C11	1.833811
S2	P4	2.092556
S3	P4	1.930366
P4	O5	1.599254
P4	O6	1.599673
O5	C12	1.441955
O6	C13	1.440408
C7	C10	1.522075
C7	C8	1.525837
C7	C9	1.521178
C8	H18	1.091002
C8	H17	1.091514
C8	H16	1.091475
C9	H21	1.092828
C9	H19	1.090326
C9	H20	1.089749
C10	H24	1.092729
C10	H23	1.090019
C10	H22	1.091369
C11	H25	1.088777
C11	H26	1.090872
C12	H28	1.091807
C12	C14	1.506023
C12	H27	1.092265
C13	H30	1.088409
C13	H29	1.091750
C13	C15	1.509564
C14	H31	1.089872
C14	H32	1.089740
C14	H33	1.089816
C15	H35	1.089905
C15	H34	1.090464
C15	H36	1.090735

Solvation input


CPCM Dielectric	-0.01871697Eh
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	-2042.18710303	Eh
Nuclear Repulsion	1709.10289845	Eh
Electronic Energy	-3751.29000148	Eh
One Electron Energy	-6213.20540768	Eh
Two Electron Energy	2461.91540620	Eh
Potential Energy	-4079.15555817	Eh
Kinetic Energy	2036.96845514	Eh
Virial Ratio	2.00256197
Dispersion correction	-0.018522875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84772	-9.50607	0.34164
y	-8.64616	8.45955	-0.18661
z	-5.10218	4.91371	-0.18848
μ [Debye]			1.09936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18710303	Eh
Final Single Point Energy	-2042.2056259
CPCM Dielectric	-0.01871697	Eh
Nuclear Repulsion	1709.10289845	Eh
Dispersion correction	-0.018522875	Eh

Report data

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