Terbufos_CONF10_water

Title:	Terbufos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391181
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_CONF10_water
S	1.958907	-0.152388	-0.993633
S	-0.200320	-1.512288	0.787768
S	-1.659954	0.049633	-1.866481
P	-1.388977	0.023512	0.043580
O	-2.711206	-0.107736	0.940628
O	-0.699507	1.304390	0.701903
C	3.326467	-0.036646	0.235967
C	4.054642	1.245001	-0.161956
C	2.795865	0.090326	1.656232
C	4.260443	-1.231274	0.113144
C	1.045258	-1.632912	-0.553178
C	-3.896292	-0.794724	0.495930
C	-0.965624	2.649595	0.251239
C	-3.741649	-2.295502	0.499922
C	0.332370	3.413728	0.205017
H	3.406578	2.119227	-0.075987
H	4.907887	1.396883	0.501530
H	4.434113	1.199385	-1.184128
H	2.097418	0.921822	1.752093
H	3.630664	0.270329	2.338280
H	2.290943	-0.816027	1.989184
H	5.106492	-1.108323	0.793832
H	3.767699	-2.167594	0.379896
H	4.654176	-1.329571	-0.898706
H	0.530604	-1.960139	-1.455302
H	1.708959	-2.441327	-0.245148
H	-4.673217	-0.483302	1.192223
H	-4.171327	-0.433610	-0.496712
H	-1.433677	2.630585	-0.734977
H	-1.670787	3.102442	0.949418
H	-3.439464	-2.667184	1.478878
H	-4.703253	-2.746212	0.252879
H	-3.018055	-2.634787	-0.241090
H	0.814878	3.452156	1.181890
H	1.024569	2.969886	-0.510275
H	0.131849	4.438695	-0.107776

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	1.842697
S1	C11	1.794633
S2	P4	2.079760
S2	C11	1.834162
S3	P4	1.929364
P4	O5	1.603188
P4	O6	1.596686
O5	C12	1.440187
O6	C13	1.443431
C7	C8	1.526827
C7	C9	1.521451
C7	C10	1.521359
C8	H17	1.091471
C8	H18	1.091290
C8	H16	1.091627
C9	H20	1.092923
C9	H19	1.090139
C9	H21	1.089623
C10	H23	1.091168
C10	H22	1.092818
C10	H24	1.090196
C11	H26	1.090374
C11	H25	1.088932
C12	H27	1.088770
C12	C14	1.508730
C12	H28	1.091506
C13	C15	1.506925
C13	H30	1.090770
C13	H29	1.091814
C14	H31	1.089871
C14	H33	1.089863
C14	H32	1.090345
C15	H34	1.090216
C15	H36	1.090232
C15	H35	1.089852

Solvation input


CPCM Dielectric	-0.01899586Eh
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	-2042.18532172	Eh
Nuclear Repulsion	1740.41464761	Eh
Electronic Energy	-3782.59996933	Eh
One Electron Energy	-6276.80046898	Eh
Two Electron Energy	2494.20049965	Eh
Potential Energy	-4079.17251720	Eh
Kinetic Energy	2036.98719548	Eh
Virial Ratio	2.00255187
Dispersion correction	-0.018646904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.13168	-14.72291	0.40878
y	4.25893	-4.32940	-0.07047
z	6.41349	-5.37501	1.03848
μ [Debye]			2.84238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18532172	Eh
Final Single Point Energy	-2042.20396863
CPCM Dielectric	-0.01899586	Eh
Nuclear Repulsion	1740.41464761	Eh
Dispersion correction	-0.018646904	Eh

Report data

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