Terbufos_CONF383_water

Title:	Terbufos_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390983
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_CONF383_water
S	1.914736	-0.515655	1.233675
S	0.676746	0.631461	-1.364545
S	-2.522047	0.327789	-2.056812
P	-1.264208	0.708637	-0.647857
O	-1.315598	-0.235567	0.645886
O	-1.350081	2.147517	0.042729
C	3.393822	-1.375840	0.547077
C	3.500149	-2.643418	1.390153
C	3.197026	-1.738472	-0.917207
C	4.638776	-0.519260	0.727327
C	1.681943	0.895527	0.152106
C	-1.400833	-1.669639	0.510488
C	-2.607262	2.822661	0.268627
C	-2.811667	-2.140842	0.761153
C	-3.448915	2.170867	1.338229
H	2.624767	-3.283289	1.269172
H	4.376330	-3.215376	1.078616
H	3.615943	-2.417681	2.451794
H	3.154712	-0.857788	-1.559248
H	2.286353	-2.317492	-1.071304
H	4.042978	-2.340581	-1.257661
H	4.580003	0.416307	0.168638
H	4.810441	-0.277475	1.776187
H	5.514217	-1.058382	0.357394
H	1.238359	1.700394	0.735907
H	2.637644	1.272916	-0.211927
H	-1.050350	-1.983776	-0.475687
H	-0.707015	-2.077514	1.242966
H	-2.324291	3.831897	0.561000
H	-3.151639	2.886932	-0.675271
H	-2.837888	-3.230368	0.725508
H	-3.165887	-1.831225	1.744876
H	-3.500427	-1.762471	0.006184
H	-4.311785	2.807371	1.536076
H	-3.826935	1.195140	1.031884
H	-2.897769	2.057746	2.271496

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	1.793159
S1	C7	1.843646
S2	C11	1.838582
S2	P4	2.070483
S3	P4	1.926748
P4	O6	1.598330
P4	O5	1.602477
O5	C12	1.442969
O6	C13	1.444768
C7	C9	1.521302
C7	C8	1.526053
C7	C10	1.521884
C8	H17	1.091735
C8	H18	1.091534
C8	H16	1.091038
C9	H20	1.090108
C9	H21	1.092739
C9	H19	1.090693
C10	H24	1.092657
C10	H23	1.089971
C10	H22	1.091271
C11	H26	1.090095
C11	H25	1.088761
C12	H27	1.092731
C12	C14	1.508416
C12	H28	1.088241
C13	H29	1.088169
C13	H30	1.091522
C13	C15	1.509061
C14	H32	1.090434
C14	H31	1.090424
C14	H33	1.089740
C15	H35	1.090316
C15	H36	1.089746
C15	H34	1.090333

Solvation input


CPCM Dielectric	-0.02023090Eh
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	-2042.18769125	Eh
Nuclear Repulsion	1711.48213710	Eh
Electronic Energy	-3753.66982835	Eh
One Electron Energy	-6218.37445093	Eh
Two Electron Energy	2464.70462258	Eh
Potential Energy	-4079.15363349	Eh
Kinetic Energy	2036.96594224	Eh
Virial Ratio	2.00256349
Dispersion correction	-0.018113546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15803	-9.83544	1.32260
y	-10.82901	10.64258	-0.18643
z	12.28525	-10.93621	1.34904
μ [Debye]			4.82536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18769125	Eh
Final Single Point Energy	-2042.20580479
CPCM Dielectric	-0.0202309	Eh
Nuclear Repulsion	1711.4821371	Eh
Dispersion correction	-0.018113546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License