Terbufos_CONF555_water

Title:	Terbufos_CONF555_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390893
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_CONF555_water
S	1.819453	-1.051521	0.928046
S	0.222969	1.419052	1.248482
S	-0.753021	0.600276	-1.918252
P	-1.232695	0.687371	-0.052870
O	-1.703949	-0.668572	0.641806
O	-2.456632	1.651893	0.320278
C	3.100102	-1.673788	-0.242377
C	2.587554	-1.616691	-1.674650
C	4.392557	-0.886209	-0.089555
C	3.309392	-3.125814	0.177817
C	1.726915	0.709662	0.528974
C	-2.519605	-1.635756	-0.059635
C	-2.565100	2.990820	-0.204301
C	-1.691609	-2.831201	-0.456415
C	-4.025203	3.322190	-0.373514
H	3.330575	-2.048591	-2.349805
H	1.661160	-2.180768	-1.785884
H	2.401460	-0.594950	-2.007632
H	4.754811	-0.908686	0.937604
H	4.275359	0.156847	-0.385821
H	5.165636	-1.317320	-0.728845
H	2.391098	-3.708081	0.085408
H	4.059124	-3.586822	-0.467394
H	3.662366	-3.204490	1.207238
H	2.548938	1.272419	0.970517
H	1.723522	0.887233	-0.546939
H	-3.309778	-1.914930	0.636335
H	-2.992412	-1.181347	-0.931609
H	-2.083910	3.673934	0.497013
H	-2.040792	3.061072	-1.159262
H	-1.226979	-3.300396	0.410249
H	-2.337202	-3.569662	-0.931508
H	-0.910228	-2.557791	-1.164723
H	-4.119820	4.349924	-0.723162
H	-4.498215	2.671945	-1.109261
H	-4.567810	3.238840	0.568195

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	1.808200
S1	C7	1.843141
S2	C11	1.811844
S2	P4	2.085146
S3	P4	1.928036
P4	O6	1.602362
P4	O5	1.594753
O5	C12	1.446637
O6	C13	1.442107
C7	C10	1.526023
C7	C8	1.522292
C7	C9	1.521208
C8	H16	1.092910
C8	H17	1.090303
C8	H18	1.090625
C9	H21	1.091879
C9	H20	1.090630
C9	H19	1.089398
C10	H24	1.091095
C10	H22	1.091255
C10	H23	1.091294
C11	H25	1.089669
C11	H26	1.090473
C12	C14	1.507349
C12	H27	1.089351
C12	H28	1.091042
C13	H29	1.090885
C13	C15	1.506765
C13	H30	1.091689
C14	H31	1.089556
C14	H33	1.089500
C14	H32	1.089875
C15	H34	1.089699
C15	H35	1.089900
C15	H36	1.090039

Solvation input


CPCM Dielectric	-0.01962838Eh
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	-2042.18724049	Eh
Nuclear Repulsion	1711.20004314	Eh
Electronic Energy	-3753.38728362	Eh
One Electron Energy	-6218.27044819	Eh
Two Electron Energy	2464.88316457	Eh
Potential Energy	-4079.16522075	Eh
Kinetic Energy	2036.97798027	Eh
Virial Ratio	2.00255735
Dispersion correction	-0.017682415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63791	-8.34050	0.29741
y	-10.73624	10.88144	0.14520
z	-7.34516	6.94379	-0.40136
μ [Debye]			1.32229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18724049	Eh
Final Single Point Energy	-2042.2049229
CPCM Dielectric	-0.01962838	Eh
Nuclear Repulsion	1711.20004314	Eh
Dispersion correction	-0.017682415	Eh

Report data

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