Terbufos_CONF393_water

Title:	Terbufos_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390977
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_CONF393_water
S	1.890770	0.309978	1.209104
S	-0.026338	-1.026558	-0.806755
S	-2.712412	0.325525	-2.091193
P	-1.692024	0.165881	-0.467426
O	-2.440401	-0.389687	0.832341
O	-1.162868	1.518257	0.205074
C	3.516731	-0.243726	0.538641
C	3.407730	-0.648961	-0.923413
C	4.408507	0.985936	0.675438
C	4.069621	-1.387871	1.376764
C	0.783980	-1.051960	0.838970
C	-3.473812	-1.393782	0.756134
C	-0.420000	2.465105	-0.589174
C	-2.950714	-2.764662	0.405305
C	-0.011344	3.607990	0.300394
H	2.815985	-1.554998	-1.057633
H	2.968420	0.141066	-1.531685
H	4.405925	-0.860901	-1.313609
H	5.416091	0.742427	0.333373
H	4.484848	1.320045	1.711527
H	4.043605	1.818700	0.073068
H	4.198346	-1.092861	2.418227
H	3.424263	-2.266943	1.350634
H	5.044872	-1.693051	0.989590
H	1.308470	-2.006471	0.887609
H	0.016994	-1.084704	1.611241
H	-3.923004	-1.395215	1.747586
H	-4.234110	-1.071281	0.042611
H	0.457665	1.973631	-1.015040
H	-1.050596	2.813297	-1.409830
H	-3.766638	-3.481016	0.503837
H	-2.586878	-2.819605	-0.620004
H	-2.150720	-3.076785	1.076288
H	-0.876415	4.112276	0.730919
H	0.639195	3.272744	1.107468
H	0.538582	4.338528	-0.292586

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	1.843870
S1	C11	1.793560
S2	P4	2.076431
S2	C11	1.834577
S3	P4	1.924395
P4	O5	1.599412
P4	O6	1.600370
O5	C12	1.442897
O6	C13	1.441944
C7	C8	1.521085
C7	C9	1.525138
C7	C10	1.522237
C8	H17	1.089555
C8	H16	1.090450
C8	H18	1.092504
C9	H20	1.091301
C9	H21	1.090642
C9	H19	1.091573
C10	H24	1.092773
C10	H22	1.090067
C10	H23	1.090842
C11	H25	1.090205
C11	H26	1.088918
C12	H27	1.088463
C12	H28	1.091410
C12	C14	1.508650
C13	H29	1.092339
C13	H30	1.091955
C13	C15	1.504831
C14	H31	1.090231
C14	H32	1.089336
C14	H33	1.089784
C15	H36	1.089830
C15	H34	1.089956
C15	H35	1.089477

Solvation input


CPCM Dielectric	-0.02125267Eh
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	-2042.18980862	Eh
Nuclear Repulsion	1714.31178843	Eh
Electronic Energy	-3756.50159705	Eh
One Electron Energy	-6223.79118637	Eh
Two Electron Energy	2467.28958932	Eh
Potential Energy	-4079.17059158	Eh
Kinetic Energy	2036.98078296	Eh
Virial Ratio	2.00255723
Dispersion correction	-0.018184206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.59775	-19.93049	1.66727
y	-2.10856	1.13703	-0.97153
z	7.63389	-6.53485	1.09903
μ [Debye]			5.64458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18980862	Eh
Final Single Point Energy	-2042.20799282
CPCM Dielectric	-0.02125267	Eh
Nuclear Repulsion	1714.31178843	Eh
Dispersion correction	-0.018184206	Eh

Report data

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