Terbufos_CONF43_water

Title:	Terbufos_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390959
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_CONF43_water
S	2.103907	0.045584	-0.967119
S	-0.163318	-0.834801	0.926658
S	-1.632480	0.477574	-1.856263
P	-1.740461	0.236889	0.052744
O	-3.044097	-0.493384	0.628370
O	-1.887094	1.553141	0.948589
C	3.577608	-0.343240	0.075553
C	3.203939	-0.462593	1.545450
C	4.245396	-1.620739	-0.414399
C	4.506092	0.848941	-0.131315
C	0.913279	-1.213527	-0.501041
C	-3.714149	-1.553568	-0.078347
C	-1.236492	2.800541	0.640150
C	-2.910343	-2.828061	-0.173408
C	0.167019	2.872001	1.188386
H	4.114554	-0.567801	2.140914
H	2.667593	0.417366	1.901355
H	2.591812	-1.343423	1.746182
H	3.579091	-2.482486	-0.350668
H	5.120055	-1.843811	0.201763
H	4.578311	-1.525884	-1.448203
H	4.764816	0.986130	-1.182641
H	4.061020	1.774649	0.235728
H	5.435917	0.684326	0.416813
H	0.283844	-1.414418	-1.366882
H	1.411906	-2.148011	-0.243202
H	-4.628185	-1.720567	0.488767
H	-3.998051	-1.197881	-1.070719
H	-1.246356	2.960552	-0.439985
H	-1.869373	3.562489	1.092906
H	-2.577421	-3.172379	0.804883
H	-3.546613	-3.602502	-0.602936
H	-2.039903	-2.723281	-0.821647
H	0.552370	3.879258	1.025950
H	0.188710	2.676082	2.260412
H	0.838677	2.172200	0.690215

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	1.846657
S1	C11	1.794487
S2	P4	2.097528
S2	C11	1.827791
S3	P4	1.927147
P4	O5	1.601284
P4	O6	1.598924
O5	C12	1.439586
O6	C13	1.440286
C7	C8	1.521339
C7	C10	1.525179
C7	C9	1.522497
C8	H17	1.090258
C8	H16	1.093099
C8	H18	1.091263
C9	H21	1.090220
C9	H19	1.091161
C9	H20	1.092907
C10	H23	1.090754
C10	H22	1.091350
C10	H24	1.091841
C11	H26	1.090124
C11	H25	1.089140
C12	C14	1.509792
C12	H27	1.088563
C12	H28	1.091749
C13	H29	1.091967
C13	C15	1.508480
C13	H30	1.089078
C14	H31	1.089241
C14	H33	1.090348
C14	H32	1.090455
C15	H34	1.090618
C15	H35	1.089997
C15	H36	1.090422

Solvation input


CPCM Dielectric	-0.01992671Eh
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	-2042.18396069	Eh
Nuclear Repulsion	1718.74840298	Eh
Electronic Energy	-3760.93236367	Eh
One Electron Energy	-6233.05033853	Eh
Two Electron Energy	2472.11797486	Eh
Potential Energy	-4079.15687054	Eh
Kinetic Energy	2036.97290985	Eh
Virial Ratio	2.00255823
Dispersion correction	-0.018262108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.33015	-19.32999	1.00016
y	-3.98503	3.08760	-0.89743
z	5.33955	-4.52272	0.81683
μ [Debye]			3.99710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18396069	Eh
Final Single Point Energy	-2042.2022228
CPCM Dielectric	-0.01992671	Eh
Nuclear Repulsion	1718.74840298	Eh
Dispersion correction	-0.018262108	Eh

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