Terbufos_CONF65_water

Title:	Terbufos_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390849
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_CONF65_water
S	2.192374	-0.183425	-1.028948
S	-0.040658	-0.853234	1.022292
S	-1.613594	0.238587	-1.788280
P	-1.658151	0.142602	0.135525
O	-2.916818	-0.568014	0.821878
O	-1.797919	1.521322	0.928322
C	3.588380	-0.209975	0.180727
C	3.258563	0.623500	1.413187
C	3.960681	-1.631519	0.573835
C	4.741396	0.433228	-0.586403
C	0.992458	-1.355492	-0.400541
C	-3.256690	-1.932716	0.502375
C	-1.258997	2.764734	0.437293
C	-4.414171	-1.985458	-0.462950
C	0.234592	2.865133	0.620738
H	3.040159	1.658255	1.147694
H	2.402632	0.227166	1.958473
H	4.113872	0.625951	2.093749
H	4.879852	-1.612408	1.163816
H	4.136390	-2.260652	-0.299306
H	3.198686	-2.106410	1.193010
H	5.609726	0.518378	0.070161
H	5.033479	-0.161487	-1.452679
H	4.492092	1.438927	-0.930740
H	0.331611	-1.593608	-1.233558
H	1.465153	-2.287511	-0.093938
H	-2.389026	-2.463550	0.101497
H	-3.512731	-2.403065	1.450783
H	-1.534892	2.889848	-0.611650
H	-1.774772	3.532477	1.011306
H	-5.281674	-1.451070	-0.075580
H	-4.148778	-1.564172	-1.432088
H	-4.703402	-3.025478	-0.615743
H	0.774271	2.154060	-0.005831
H	0.554092	3.868422	0.336301
H	0.524260	2.703912	1.659020

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	1.847390
S1	C11	1.791210
S2	P4	2.096265
S2	C11	1.828673
S3	P4	1.926713
P4	O5	1.600093
P4	O6	1.596537
O5	C12	1.442223
O6	C13	1.441395
C7	C9	1.521161
C7	C10	1.526972
C7	C8	1.523948
C8	H16	1.090369
C8	H18	1.093034
C8	H17	1.089512
C9	H19	1.092391
C9	H21	1.090658
C9	H20	1.090439
C10	H23	1.090611
C10	H22	1.091936
C10	H24	1.091857
C11	H26	1.089085
C11	H25	1.089649
C12	H27	1.093311
C12	H28	1.089157
C12	C14	1.508110
C13	C15	1.508158
C13	H29	1.091812
C13	H30	1.088551
C14	H31	1.090040
C14	H32	1.089561
C14	H33	1.090249
C15	H35	1.090676
C15	H36	1.089922
C15	H34	1.090627

Solvation input


CPCM Dielectric	-0.01934301Eh
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	-2042.18465558	Eh
Nuclear Repulsion	1714.43375274	Eh
Electronic Energy	-3756.61840832	Eh
One Electron Energy	-6224.37234793	Eh
Two Electron Energy	2467.75393961	Eh
Potential Energy	-4079.16258953	Eh
Kinetic Energy	2036.97793395	Eh
Virial Ratio	2.00255610
Dispersion correction	-0.018312968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40985	-16.34918	1.06067
y	-0.51578	-0.23041	-0.74619
z	4.56813	-3.56044	1.00769
μ [Debye]			4.17449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18465558	Eh
Final Single Point Energy	-2042.20296854
CPCM Dielectric	-0.01934301	Eh
Nuclear Repulsion	1714.43375274	Eh
Dispersion correction	-0.018312968	Eh

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