Terbufos_CONF319_water

Title:	Terbufos_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391024
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_CONF319_water
S	2.067293	-0.130269	1.176442
S	0.165665	-0.737443	-1.195342
S	-2.717235	0.727419	-1.808314
P	-1.584998	0.035541	-0.411823
O	-2.141891	-1.195852	0.442989
O	-1.204745	1.061000	0.759853
C	3.691916	-0.191958	0.306915
C	4.487780	0.950791	0.928691
C	4.385269	-1.519992	0.575219
C	3.528384	0.039356	-1.187763
C	1.063033	-1.326339	0.298849
C	-3.414420	-1.090451	1.128603
C	-1.091704	2.482356	0.553919
C	-4.430841	-1.986519	0.469953
C	0.110214	2.873696	-0.270195
H	4.593697	0.832409	2.008262
H	5.491236	0.970716	0.499776
H	4.023476	1.918274	0.734770
H	3.821328	-2.366707	0.180878
H	4.539647	-1.682514	1.641452
H	5.361883	-1.531160	0.086974
H	2.986727	0.961726	-1.398177
H	4.514204	0.110974	-1.652850
H	3.005996	-0.783586	-1.677470
H	1.668613	-2.161602	-0.050508
H	0.345404	-1.746372	1.000059
H	-3.228740	-1.389624	2.159372
H	-3.764816	-0.056581	1.144802
H	-2.013534	2.851192	0.100590
H	-1.023487	2.898669	1.557346
H	-4.104435	-3.026649	0.462585
H	-5.367661	-1.934546	1.025623
H	-4.629245	-1.674618	-0.555366
H	0.177134	3.961766	-0.289854
H	1.032692	2.480737	0.155409
H	0.029430	2.529474	-1.301228

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	1.791449
S1	C7	1.843714
S2	P4	2.067904
S2	C11	1.839749
S3	P4	1.926355
P4	O6	1.602805
P4	O5	1.599113
O5	C12	1.449312
O6	C13	1.440639
C7	C9	1.521972
C7	C10	1.521286
C7	C8	1.525084
C8	H17	1.091462
C8	H16	1.091195
C8	H18	1.090508
C9	H20	1.089541
C9	H19	1.091082
C9	H21	1.091917
C10	H23	1.092372
C10	H22	1.090153
C10	H24	1.090842
C11	H26	1.087711
C11	H25	1.089239
C12	C14	1.506609
C12	H27	1.089250
C12	H28	1.091754
C13	H29	1.091475
C13	H30	1.088502
C13	C15	1.508946
C14	H32	1.090460
C14	H33	1.089920
C14	H31	1.090168
C15	H34	1.090303
C15	H36	1.089974
C15	H35	1.089276

Solvation input


CPCM Dielectric	-0.02062932Eh
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	-2042.18727600	Eh
Nuclear Repulsion	1707.58472366	Eh
Electronic Energy	-3749.77199965	Eh
One Electron Energy	-6210.56266930	Eh
Two Electron Energy	2460.79066964	Eh
Potential Energy	-4079.16487753	Eh
Kinetic Energy	2036.97760153	Eh
Virial Ratio	2.00255755
Dispersion correction	-0.018269306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79440	-16.48010	1.31430
y	1.16508	-1.38618	-0.22110
z	6.72524	-5.29682	1.42842
μ [Debye]			4.96571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.187276	Eh
Final Single Point Energy	-2042.2055453
CPCM Dielectric	-0.02062932	Eh
Nuclear Repulsion	1707.58472366	Eh
Dispersion correction	-0.018269306	Eh

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