Terbufos_CONF447_water

Title:	Terbufos_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390947
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_CONF447_water
S	1.782232	-1.353547	0.835643
S	-0.113079	0.794340	1.656371
S	-0.643095	0.949189	-1.696756
P	-1.446255	0.690606	0.035178
O	-2.357011	-0.601287	0.255141
O	-2.553624	1.747755	0.496182
C	3.139032	-1.501930	-0.406154
C	2.614043	-1.202517	-1.802587
C	4.295774	-0.578949	-0.049961
C	3.576624	-2.959675	-0.311807
C	1.495650	0.430355	0.905560
C	-1.858605	-1.945922	0.385484
C	-2.447912	3.145027	0.150031
C	-1.443219	-2.556163	-0.929654
C	-3.318435	3.465878	-1.038709
H	3.419076	-1.319780	-2.532343
H	1.807498	-1.882246	-2.078098
H	2.237826	-0.183218	-1.891592
H	4.665134	-0.767519	0.958494
H	4.017131	0.473391	-0.120453
H	5.121242	-0.741388	-0.747215
H	4.358009	-3.152069	-1.049603
H	3.980783	-3.198239	0.672723
H	2.752599	-3.644716	-0.519356
H	2.222891	0.927683	1.546647
H	1.534553	0.887159	-0.083507
H	-1.034092	-1.961796	1.101613
H	-2.687876	-2.500244	0.821910
H	-2.773504	3.690240	1.034645
H	-1.407359	3.416746	-0.040280
H	-1.214826	-3.609622	-0.763129
H	-2.243038	-2.501677	-1.668213
H	-0.552228	-2.083148	-1.339375
H	-2.981813	2.943508	-1.933473
H	-4.359820	3.203634	-0.851828
H	-3.273960	4.536976	-1.237384

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	1.845260
S1	C11	1.808127
S2	C11	1.812239
S2	P4	2.101520
S3	P4	1.926532
P4	O5	1.595885
P4	O6	1.598860
O5	C12	1.439945
O6	C13	1.443386
C7	C8	1.521607
C7	C10	1.524929
C7	C9	1.522110
C8	H18	1.090152
C8	H16	1.092874
C8	H17	1.090162
C9	H19	1.090398
C9	H20	1.090885
C9	H21	1.092679
C10	H23	1.090668
C10	H22	1.091751
C10	H24	1.091501
C11	H25	1.089590
C11	H26	1.090155
C12	H27	1.092206
C12	H28	1.088775
C12	C14	1.508154
C13	H30	1.092154
C13	H29	1.088949
C13	C15	1.507932
C14	H31	1.090720
C14	H32	1.090022
C14	H33	1.088797
C15	H36	1.090276
C15	H35	1.090036
C15	H34	1.089398

Solvation input


CPCM Dielectric	-0.01777336Eh
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	-2042.18407103	Eh
Nuclear Repulsion	1720.97191804	Eh
Electronic Energy	-3763.15598907	Eh
One Electron Energy	-6237.39784256	Eh
Two Electron Energy	2474.24185349	Eh
Potential Energy	-4079.16037947	Eh
Kinetic Energy	2036.97630844	Eh
Virial Ratio	2.00255661
Dispersion correction	-0.018594899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.20247	-13.07395	1.12852
y	-7.63058	7.73400	0.10342
z	-9.48883	9.58506	0.09622
μ [Debye]			2.89085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18407103	Eh
Final Single Point Energy	-2042.20266593
CPCM Dielectric	-0.01777336	Eh
Nuclear Repulsion	1720.97191804	Eh
Dispersion correction	-0.018594899	Eh

Report data

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