Terbufos_CONF16_water

Title:	Terbufos_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391147
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_CONF16_water
S	2.128566	0.233863	-1.104556
S	-0.030467	-1.565162	0.233443
S	-1.932818	0.483186	-1.726714
P	-1.367544	0.018179	0.058148
O	-2.514119	-0.464719	1.069431
O	-0.667576	1.173405	0.910346
C	3.318827	-0.040903	0.280883
C	3.813881	-1.477465	0.309350
C	4.473864	0.905541	-0.036235
C	2.694659	0.346655	1.615687
C	1.097878	-1.231795	-1.163413
C	-3.730200	-1.111440	0.644115
C	-1.166083	2.531031	0.881659
C	-3.523259	-2.555508	0.260602
C	-0.275191	3.403601	0.036997
H	3.030784	-2.183215	0.589831
H	4.225447	-1.783459	-0.653257
H	4.606310	-1.568700	1.055712
H	4.138345	1.940669	-0.123951
H	4.980791	0.631197	-0.961590
H	5.205195	0.867687	0.773632
H	3.438564	0.242954	2.409637
H	2.356944	1.383256	1.609301
H	1.846698	-0.286497	1.869796
H	0.501715	-1.142522	-2.071711
H	1.692759	-2.140373	-1.258684
H	-4.399066	-1.030410	1.499543
H	-4.169415	-0.547203	-0.180496
H	-2.195477	2.557937	0.519643
H	-1.173836	2.861518	1.919035
H	-4.495162	-3.004897	0.053566
H	-2.914185	-2.658242	-0.637357
H	-3.058046	-3.124542	1.065355
H	0.756344	3.375489	0.387833
H	-0.296165	3.100299	-1.008653
H	-0.622530	4.435097	0.097632

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	1.847068
S1	C11	1.792745
S2	P4	2.079777
S2	C11	1.826336
S3	P4	1.929119
P4	O6	1.597105
P4	O5	1.603284
O5	C12	1.441525
O6	C13	1.446541
C7	C8	1.519737
C7	C9	1.526575
C7	C10	1.523643
C8	H16	1.090868
C8	H18	1.092394
C8	H17	1.090702
C9	H21	1.091862
C9	H20	1.090193
C9	H19	1.091676
C10	H22	1.092934
C10	H23	1.090245
C10	H24	1.088343
C11	H25	1.090131
C11	H26	1.090172
C12	C14	1.508390
C12	H27	1.088901
C12	H28	1.091447
C13	H29	1.091527
C13	H30	1.088775
C13	C15	1.506161
C14	H33	1.089885
C14	H32	1.089888
C14	H31	1.090601
C15	H35	1.088952
C15	H36	1.090094
C15	H34	1.089927

Solvation input


CPCM Dielectric	-0.01869700Eh
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	-2042.18574731	Eh
Nuclear Repulsion	1737.75821326	Eh
Electronic Energy	-3779.94396057	Eh
One Electron Energy	-6271.45739839	Eh
Two Electron Energy	2491.51343782	Eh
Potential Energy	-4079.17084399	Eh
Kinetic Energy	2036.98509668	Eh
Virial Ratio	2.00255311
Dispersion correction	-0.018752724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39586	-13.15130	0.24456
y	2.09248	-2.48308	-0.39060
z	7.15036	-6.05787	1.09249
μ [Debye]			3.01383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18574731	Eh
Final Single Point Energy	-2042.20450003
CPCM Dielectric	-0.018697	Eh
Nuclear Repulsion	1737.75821326	Eh
Dispersion correction	-0.018752724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License