Terbufos_CONF305_water

Title:	Terbufos_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391034
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_CONF305_water
S	1.709691	-1.587268	0.292040
S	-0.372673	0.123488	1.540600
S	-0.107920	2.030549	-1.276686
P	-1.143539	0.727545	-0.310849
O	-1.456419	-0.553326	-1.200895
O	-2.606647	1.183453	0.152891
C	3.295021	-1.262717	-0.592400
C	3.701099	-2.626462	-1.141551
C	3.072223	-0.282490	-1.734381
C	4.350511	-0.746642	0.374734
C	1.392381	-0.028152	1.151498
C	-1.882637	-1.846638	-0.720672
C	-2.836361	2.405807	0.883205
C	-3.312072	-1.874464	-0.240186
C	-4.201707	2.928155	0.520053
H	2.937067	-3.043382	-1.800333
H	4.617772	-2.523632	-1.725610
H	3.892172	-3.343926	-0.342488
H	2.322978	-0.652538	-2.434362
H	4.006153	-0.136807	-2.282898
H	2.744855	0.695302	-1.380206
H	4.087085	0.227884	0.788315
H	4.508152	-1.437391	1.203638
H	5.301386	-0.627540	-0.150573
H	1.903554	0.015623	2.113028
H	1.700521	0.833398	0.558144
H	-1.753458	-2.503907	-1.578557
H	-1.198882	-2.184467	0.059143
H	-2.770039	2.186803	1.949991
H	-2.063368	3.137257	0.637638
H	-3.591473	-2.913258	-0.061382
H	-3.450720	-1.334494	0.695459
H	-3.996641	-1.470130	-0.985618
H	-4.261914	3.185129	-0.537271
H	-4.983265	2.204019	0.750139
H	-4.403363	3.830229	1.097491

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	1.844136
S1	C11	1.808368
S2	P4	2.094513
S2	C11	1.813784
S3	P4	1.924362
P4	O6	1.601122
P4	O5	1.590819
O5	C12	1.443929
O6	C13	1.442316
C7	C8	1.525210
C7	C10	1.521756
C7	C9	1.521382
C8	H18	1.090764
C8	H17	1.091782
C8	H16	1.091586
C9	H19	1.090081
C9	H20	1.092849
C9	H21	1.090269
C10	H23	1.090443
C10	H24	1.092839
C10	H22	1.090937
C11	H26	1.090545
C11	H25	1.089841
C12	C14	1.508286
C12	H27	1.088419
C12	H28	1.090762
C13	H29	1.091052
C13	C15	1.506286
C13	H30	1.092172
C14	H32	1.089138
C14	H31	1.090472
C14	H33	1.089858
C15	H35	1.090021
C15	H34	1.089768
C15	H36	1.089879

Solvation input


CPCM Dielectric	-0.02049482Eh
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	-2042.18640925	Eh
Nuclear Repulsion	1712.62962971	Eh
Electronic Energy	-3754.81603895	Eh
One Electron Energy	-6220.89465050	Eh
Two Electron Energy	2466.07861154	Eh
Potential Energy	-4079.16065984	Eh
Kinetic Energy	2036.97425059	Eh
Virial Ratio	2.00255877
Dispersion correction	-0.017709186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94078	-6.81838	0.12241
y	-6.46589	5.89898	-0.56691
z	-1.01548	2.26761	1.25214
μ [Debye]			3.50751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18640925	Eh
Final Single Point Energy	-2042.20411843
CPCM Dielectric	-0.02049482	Eh
Nuclear Repulsion	1712.62962971	Eh
Dispersion correction	-0.017709186	Eh

Report data

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