Terbufos_CONF32_water

Title:	Terbufos_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391023
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_CONF32_water
S	2.086973	-0.201543	-0.999949
S	-0.034028	-1.597819	0.788761
S	-1.584654	-0.064523	-1.817484
P	-1.235504	-0.051081	0.079076
O	-2.497896	-0.185073	1.055788
O	-0.561319	1.261753	0.684453
C	3.423261	-0.053642	0.262219
C	4.292182	1.081470	-0.276148
C	2.864813	0.330028	1.625834
C	4.234474	-1.336779	0.351105
C	1.178358	-1.691890	-0.580702
C	-3.496501	-1.206972	0.848119
C	-0.522081	2.516340	-0.024204
C	-4.726398	-0.625381	0.196606
C	-1.842880	3.242273	0.039478
H	5.114477	1.266934	0.417371
H	4.723701	0.839301	-1.248507
H	3.728713	2.011459	-0.374146
H	2.285285	1.251805	1.575475
H	3.689142	0.489801	2.324553
H	2.226928	-0.448188	2.041084
H	5.087886	-1.182569	1.014027
H	3.655562	-2.162522	0.765778
H	4.616332	-1.640465	-0.622814
H	0.639631	-1.981992	-1.482635
H	1.841727	-2.515788	-0.320146
H	-3.088914	-2.028703	0.253619
H	-3.724830	-1.602927	1.837415
H	0.263729	3.087938	0.465745
H	-0.214440	2.342414	-1.056051
H	-4.513684	-0.268789	-0.810680
H	-5.493402	-1.396565	0.127693
H	-5.133530	0.199990	0.780522
H	-2.629042	2.698738	-0.484730
H	-2.159715	3.409407	1.068800
H	-1.737874	4.215397	-0.440313

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	1.844074
S1	C11	1.795128
S2	P4	2.083170
S2	C11	1.831436
S3	P4	1.928478
P4	O6	1.595161
P4	O5	1.601735
O5	C12	1.443820
O6	C13	1.441431
C7	C8	1.527528
C7	C9	1.522666
C7	C10	1.520660
C8	H16	1.091574
C8	H17	1.091025
C8	H18	1.091779
C9	H20	1.092362
C9	H19	1.089982
C9	H21	1.088554
C10	H23	1.090387
C10	H22	1.091585
C10	H24	1.089293
C11	H26	1.089383
C11	H25	1.089894
C12	H27	1.093069
C12	H28	1.089780
C12	C14	1.508431
C13	H29	1.088242
C13	C15	1.508491
C13	H30	1.090689
C14	H31	1.089509
C14	H32	1.089848
C14	H33	1.089932
C15	H35	1.089872
C15	H36	1.090044
C15	H34	1.090080

Solvation input


CPCM Dielectric	-0.01876484Eh
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	-2042.18567789	Eh
Nuclear Repulsion	1736.38743311	Eh
Electronic Energy	-3778.57311099	Eh
One Electron Energy	-6268.65919822	Eh
Two Electron Energy	2490.08608723	Eh
Potential Energy	-4079.17916693	Eh
Kinetic Energy	2036.99348904	Eh
Virial Ratio	2.00254895
Dispersion correction	-0.018240880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52708	-8.90181	0.62527
y	6.96827	-7.14291	-0.17464
z	5.45505	-4.48528	0.96977
μ [Debye]			2.96631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18567789	Eh
Final Single Point Energy	-2042.20391877
CPCM Dielectric	-0.01876484	Eh
Nuclear Repulsion	1736.38743311	Eh
Dispersion correction	-0.018240880	Eh

Report data

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