Terbufos_CONF106_water

Title:	Terbufos_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391178
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_CONF106_water
S	2.070368	-0.383131	1.337091
S	0.320485	-0.579944	-1.227832
S	-2.551639	0.858367	-1.950861
P	-1.567086	-0.046599	-0.564277
O	-2.148426	-1.441847	-0.042091
O	-1.386766	0.742664	0.817613
C	3.699893	-0.188574	0.489644
C	4.285481	-1.538626	0.104200
C	3.583612	0.716689	-0.728461
C	4.575193	0.474562	1.550357
C	1.085476	-1.395765	0.233410
C	-3.566374	-1.676598	0.099848
C	-1.322978	2.179558	0.897978
C	-4.174789	-0.946603	1.271758
C	-0.059495	2.757727	0.308357
H	4.343767	-2.211862	0.959654
H	3.712799	-2.030727	-0.682825
H	5.297381	-1.397476	-0.282806
H	3.145872	1.681960	-0.471914
H	2.976762	0.270833	-1.516300
H	4.577269	0.896258	-1.146883
H	4.695092	-0.158265	2.430698
H	5.568010	0.658742	1.135199
H	4.169445	1.435548	1.871301
H	1.672973	-2.216840	-0.174454
H	0.303561	-1.854441	0.836796
H	-4.066868	-1.407155	-0.832283
H	-3.652990	-2.753967	0.226975
H	-2.207833	2.602454	0.418470
H	-1.385583	2.395383	1.963208
H	-4.197312	0.132871	1.121836
H	-5.205552	-1.281601	1.391509
H	-3.645147	-1.162271	2.199419
H	0.828895	2.295479	0.737667
H	-0.022570	2.642068	-0.774859
H	-0.030978	3.825527	0.527801

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	1.792638
S1	C7	1.846990
S2	C11	1.840110
S2	P4	2.070673
S3	P4	1.926376
P4	O5	1.599172
P4	O6	1.601584
O5	C12	1.444241
O6	C13	1.440553
C7	C8	1.521223
C7	C9	1.522105
C7	C10	1.526765
C8	H18	1.092538
C8	H17	1.090659
C8	H16	1.090158
C9	H21	1.093012
C9	H19	1.090496
C9	H20	1.089837
C10	H22	1.090801
C10	H23	1.091771
C10	H24	1.091389
C11	H25	1.088885
C11	H26	1.088967
C12	H28	1.088296
C12	H27	1.091770
C12	C14	1.508786
C13	H30	1.088676
C13	C15	1.509411
C13	H29	1.091667
C14	H31	1.090068
C14	H33	1.089765
C14	H32	1.090429
C15	H36	1.090489
C15	H35	1.089999
C15	H34	1.089595

Solvation input


CPCM Dielectric	-0.01965450Eh
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	-2042.18588589	Eh
Nuclear Repulsion	1709.14783945	Eh
Electronic Energy	-3751.33372534	Eh
One Electron Energy	-6213.71927811	Eh
Two Electron Energy	2462.38555277	Eh
Potential Energy	-4079.15184897	Eh
Kinetic Energy	2036.96596308	Eh
Virial Ratio	2.00256260
Dispersion correction	-0.018511167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91829	-15.94571	0.97258
y	2.83671	-3.31326	-0.47655
z	10.10878	-8.81809	1.29069
μ [Debye]			4.28268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18588589	Eh
Final Single Point Energy	-2042.20439706
CPCM Dielectric	-0.0196545	Eh
Nuclear Repulsion	1709.14783945	Eh
Dispersion correction	-0.018511167	Eh

Report data

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