Terbufos_CONF146_water

Title:	Terbufos_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391157
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_CONF146_water
S	2.175567	0.171332	-0.897421
S	0.130702	-1.585950	0.628219
S	-1.610635	-0.100830	-1.902099
P	-1.416986	-0.326257	0.003923
O	-2.586539	-1.073673	0.794704
O	-1.289219	1.029579	0.850493
C	3.641703	0.015607	0.210812
C	4.279160	1.400975	0.173061
C	3.233982	-0.332121	1.634194
C	4.609443	-1.022454	-0.341201
C	1.326189	-1.399972	-0.739313
C	-3.982489	-0.891245	0.465830
C	-0.707900	2.242382	0.327426
C	-4.509911	0.473438	0.831709
C	-1.781090	3.222395	-0.069218
H	3.611517	2.163562	0.576358
H	5.186501	1.397940	0.780178
H	4.561709	1.692589	-0.839763
H	2.502312	0.372073	2.029410
H	4.115968	-0.301490	2.278485
H	2.815093	-1.335505	1.709518
H	4.169027	-2.020384	-0.373995
H	4.941414	-0.765361	-1.347797
H	5.492038	-1.081935	0.300910
H	0.800463	-1.582715	-1.675319
H	2.031614	-2.220665	-0.603488
H	-4.127455	-1.097102	-0.596697
H	-4.495055	-1.667692	1.030965
H	-0.087792	2.641070	1.129756
H	-0.052071	2.019209	-0.514639
H	-5.591703	0.473281	0.694715
H	-4.307238	0.717856	1.874115
H	-4.101465	1.261210	0.199086
H	-2.444191	3.455883	0.763686
H	-1.309618	4.151966	-0.390405
H	-2.377946	2.846070	-0.899579

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	1.844447
S1	C11	1.793164
S2	C11	1.825903
S2	P4	2.090911
S3	P4	1.929051
P4	O6	1.603526
P4	O5	1.597442
O5	C12	1.445723
O6	C13	1.443060
C7	C9	1.520910
C7	C8	1.525458
C7	C10	1.522764
C8	H16	1.090841
C8	H18	1.091185
C8	H17	1.091727
C9	H20	1.092679
C9	H19	1.089691
C9	H21	1.089918
C10	H22	1.091286
C10	H24	1.093078
C10	H23	1.090659
C11	H26	1.090692
C11	H25	1.088986
C12	H27	1.091950
C12	C14	1.508112
C12	H28	1.088564
C13	H29	1.089596
C13	H30	1.090409
C13	C15	1.506482
C14	H31	1.090432
C14	H32	1.089691
C14	H33	1.089782
C15	H35	1.090665
C15	H36	1.089659
C15	H34	1.089931

Solvation input


CPCM Dielectric	-0.01917003Eh
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	-2042.18530148	Eh
Nuclear Repulsion	1715.04623907	Eh
Electronic Energy	-3757.23154055	Eh
One Electron Energy	-6225.81670358	Eh
Two Electron Energy	2468.58516303	Eh
Potential Energy	-4079.16149750	Eh
Kinetic Energy	2036.97619602	Eh
Virial Ratio	2.00255727
Dispersion correction	-0.018073740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.74280	-11.05087	0.69193
y	11.00367	-10.60267	0.40100
z	6.28865	-5.37217	0.91648
μ [Debye]			3.09172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18530148	Eh
Final Single Point Energy	-2042.20337522
CPCM Dielectric	-0.01917003	Eh
Nuclear Repulsion	1715.04623907	Eh
Dispersion correction	-0.018073740	Eh

Report data

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