Terbufos_CONF471_water

Title:	Terbufos_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390936
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_CONF471_water
S	2.459829	-1.891695	0.288009
S	-0.019349	-0.897532	-1.120539
S	-2.556806	1.060324	-1.965138
P	-1.405757	0.519422	-0.519126
O	-2.123772	-0.063440	0.792330
O	-0.472517	1.645453	0.132107
C	3.413064	-0.314511	0.420737
C	4.865063	-0.783558	0.462368
C	3.188322	0.576987	-0.791910
C	3.067157	0.425230	1.704113
C	0.740690	-1.417740	0.476005
C	-3.320968	-0.862302	0.741408
C	-0.937989	2.989336	0.382744
C	-3.080368	-2.258845	0.222310
C	-1.867276	3.083542	1.567549
H	5.139247	-1.341263	-0.434827
H	5.522720	0.085538	0.522894
H	5.064371	-1.412318	1.331255
H	3.841031	1.451199	-0.724883
H	2.162095	0.936930	-0.850874
H	3.417762	0.055427	-1.721333
H	2.048297	0.814870	1.697330
H	3.187624	-0.209875	2.582094
H	3.732773	1.284347	1.815815
H	0.206505	-2.299741	0.825229
H	0.626098	-0.640802	1.228369
H	-3.676195	-0.889865	1.770017
H	-4.071735	-0.345318	0.140778
H	-0.029727	3.562636	0.557954
H	-1.411577	3.377777	-0.520950
H	-3.997890	-2.835774	0.341039
H	-2.819823	-2.266836	-0.835501
H	-2.293133	-2.766025	0.780876
H	-1.428016	2.635200	2.458495
H	-2.051301	4.136787	1.781458
H	-2.832221	2.614662	1.376501

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	1.793158
S1	C7	1.847643
S2	C11	1.843157
S2	P4	2.071614
S3	P4	1.925731
P4	O5	1.604740
P4	O6	1.600933
O5	C12	1.440157
O6	C13	1.444128
C7	C8	1.526447
C7	C9	1.521772
C7	C10	1.521158
C8	H16	1.091408
C8	H18	1.090884
C8	H17	1.091560
C9	H21	1.090181
C9	H20	1.089118
C9	H19	1.093055
C10	H23	1.090285
C10	H24	1.092522
C10	H22	1.090844
C11	H26	1.087573
C11	H25	1.088686
C12	H27	1.088569
C12	H28	1.091641
C12	C14	1.509200
C13	H30	1.091712
C13	H29	1.088261
C13	C15	1.508712
C14	H31	1.090317
C14	H32	1.089455
C14	H33	1.090397
C15	H36	1.089709
C15	H34	1.089837
C15	H35	1.090389

Solvation input


CPCM Dielectric	-0.02015739Eh
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	-2042.18679833	Eh
Nuclear Repulsion	1709.02608207	Eh
Electronic Energy	-3751.21288040	Eh
One Electron Energy	-6213.04827998	Eh
Two Electron Energy	2461.83539959	Eh
Potential Energy	-4079.15041108	Eh
Kinetic Energy	2036.96361275	Eh
Virial Ratio	2.00256420
Dispersion correction	-0.018692742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27711	-11.02007	0.25704
y	4.58854	-4.08693	0.50160
z	14.74772	-12.49172	2.25600
μ [Debye]			5.91054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18679833	Eh
Final Single Point Energy	-2042.20549107
CPCM Dielectric	-0.02015739	Eh
Nuclear Repulsion	1709.02608207	Eh
Dispersion correction	-0.018692742	Eh

Report data

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