Terbufos_CONF285_water

Title:	Terbufos_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391049
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_CONF285_water
S	1.764247	-1.356320	-0.968572
S	0.771868	1.450433	-0.045901
S	-1.902543	0.213668	-1.761813
P	-1.160281	0.686251	-0.045884
O	-1.104181	-0.466491	1.056223
O	-1.918477	1.837718	0.769077
C	3.005659	-1.508950	0.390826
C	3.407757	-2.980859	0.346010
C	4.218131	-0.628858	0.132855
C	2.378837	-1.192658	1.743284
C	1.592342	0.399468	-1.296516
C	-2.140995	-1.470855	1.154683
C	-2.470808	3.013183	0.146396
C	-1.712458	-2.758693	0.497679
C	-3.862693	3.234174	0.680598
H	3.896793	-3.241293	-0.593415
H	4.107710	-3.188698	1.157803
H	2.548400	-3.640987	0.479347
H	4.661967	-0.826844	-0.843138
H	4.977167	-0.827890	0.892760
H	3.980184	0.433898	0.192812
H	3.116249	-1.350298	2.534370
H	2.042028	-0.159526	1.805300
H	1.526039	-1.840842	1.946680
H	2.556348	0.877052	-1.470146
H	1.025486	0.473423	-2.225206
H	-2.306491	-1.611493	2.222028
H	-3.073371	-1.102995	0.722064
H	-1.816457	3.852825	0.383142
H	-2.487760	2.894233	-0.938793
H	-1.582116	-2.635533	-0.576461
H	-0.779715	-3.131859	0.920705
H	-2.481858	-3.513778	0.661502
H	-3.861175	3.360089	1.763546
H	-4.279265	4.139675	0.239721
H	-4.519770	2.402256	0.426471

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	1.847258
S1	C11	1.794405
S2	C11	1.828043
S2	P4	2.077781
S3	P4	1.928393
P4	O6	1.601530
P4	O5	1.595807
O5	C12	1.446867
O6	C13	1.440319
C7	C10	1.523840
C7	C8	1.526502
C7	C9	1.520263
C8	H18	1.091807
C8	H16	1.090643
C8	H17	1.091851
C9	H21	1.090717
C9	H20	1.092339
C9	H19	1.090299
C10	H23	1.088415
C10	H22	1.092906
C10	H24	1.090310
C11	H25	1.089744
C11	H26	1.090532
C12	H28	1.091698
C12	H27	1.089217
C12	C14	1.507921
C13	H29	1.090515
C13	H30	1.091820
C13	C15	1.507167
C14	H31	1.089006
C14	H33	1.090398
C14	H32	1.090052
C15	H36	1.090146
C15	H34	1.090245
C15	H35	1.089879

Solvation input


CPCM Dielectric	-0.01882513Eh
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	-2042.18634932	Eh
Nuclear Repulsion	1724.71746137	Eh
Electronic Energy	-3766.90381069	Eh
One Electron Energy	-6245.31548020	Eh
Two Electron Energy	2478.41166951	Eh
Potential Energy	-4079.16013676	Eh
Kinetic Energy	2036.97378744	Eh
Virial Ratio	2.00255897
Dispersion correction	-0.018294108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.01242	-7.46054	0.55188
y	-8.54914	8.88752	0.33838
z	9.63040	-8.63945	0.99095
μ [Debye]			3.00863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18634932	Eh
Final Single Point Energy	-2042.20464343
CPCM Dielectric	-0.01882513	Eh
Nuclear Repulsion	1724.71746137	Eh
Dispersion correction	-0.018294108	Eh

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