Terbufos_CONF111_water

Title:	Terbufos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391175
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_CONF111_water
S	1.928613	-1.168727	-1.051645
S	0.969641	1.572206	0.060181
S	-1.545467	0.443555	-1.946619
P	-0.987211	0.865365	-0.150118
O	-1.182331	-0.304192	0.928285
O	-1.679783	2.102640	0.589281
C	3.064121	-1.472175	0.374794
C	2.290376	-1.437057	1.687419
C	3.599338	-2.879967	0.124763
C	4.211094	-0.475418	0.394837
C	1.828457	0.612270	-1.230573
C	-1.362512	-1.696314	0.597058
C	-3.036287	2.516457	0.325617
C	-2.824760	-2.058219	0.533270
C	-4.058149	1.586659	0.930170
H	2.966210	-1.655554	2.518101
H	1.842268	-0.461216	1.869073
H	1.496940	-2.184908	1.698578
H	4.198685	-2.928188	-0.784766
H	2.794313	-3.612715	0.041626
H	4.230894	-3.183439	0.962066
H	4.736760	-0.438281	-0.560199
H	3.881329	0.533181	0.646815
H	4.930482	-0.776072	1.159723
H	2.816017	1.067153	-1.304060
H	1.323285	0.787930	-2.180633
H	-0.856659	-1.929960	-0.339561
H	-0.858966	-2.247267	1.390211
H	-3.108158	3.510471	0.763244
H	-3.179752	2.612443	-0.752278
H	-3.340322	-1.815282	1.462334
H	-3.326767	-1.552474	-0.290806
H	-2.915904	-3.132952	0.372577
H	-4.070323	0.613929	0.439491
H	-3.887446	1.440763	1.996604
H	-5.047732	2.027768	0.807430

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	C11	1.792762
S1	C7	1.848293
S2	C11	1.823482
S2	P4	2.091201
S3	P4	1.927950
P4	O6	1.599130
P4	O5	1.602775
O5	C12	1.442283
O6	C13	1.442521
C7	C9	1.526712
C7	C8	1.524106
C7	C10	1.519695
C8	H16	1.092943
C8	H18	1.090388
C8	H17	1.089066
C9	H21	1.091803
C9	H19	1.090314
C9	H20	1.091740
C10	H23	1.090647
C10	H24	1.092228
C10	H22	1.090778
C11	H25	1.089768
C11	H26	1.090261
C12	C14	1.507718
C12	H28	1.089128
C12	H27	1.089832
C13	H29	1.088461
C13	H30	1.091629
C13	C15	1.508049
C14	H31	1.089946
C14	H32	1.089445
C14	H33	1.090496
C15	H34	1.089549
C15	H35	1.089820
C15	H36	1.090375

Solvation input


CPCM Dielectric	-0.01811864Eh
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	-2042.18429521	Eh
Nuclear Repulsion	1737.38815014	Eh
Electronic Energy	-3779.57244536	Eh
One Electron Energy	-6270.42867937	Eh
Two Electron Energy	2490.85623402	Eh
Potential Energy	-4079.16828203	Eh
Kinetic Energy	2036.98398681	Eh
Virial Ratio	2.00255295
Dispersion correction	-0.019198479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.08368	-3.76620	0.31748
y	-13.63598	13.14585	-0.49013
z	10.82369	-9.74826	1.07543
μ [Debye]			3.11053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18429521	Eh
Final Single Point Energy	-2042.20349369
CPCM Dielectric	-0.01811864	Eh
Nuclear Repulsion	1737.38815014	Eh
Dispersion correction	-0.019198479	Eh

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