Terbufos_CONF442_water

Title:	Terbufos_CONF442_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390951
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_CONF442_water
S	1.879409	-1.070614	0.760621
S	0.291201	1.377656	1.286183
S	-0.758374	0.567600	-1.857328
P	-1.171874	0.578718	0.024260
O	-1.547177	-0.815773	0.699932
O	-2.438913	1.450749	0.475985
C	3.162909	-1.590598	-0.455147
C	4.456285	-0.820433	-0.230528
C	3.372484	-3.073276	-0.164490
C	2.656973	-1.404239	-1.878351
C	1.789231	0.717164	0.505913
C	-1.870570	-1.998499	-0.057098
C	-2.587274	2.827725	0.072919
C	-3.295463	-1.971194	-0.549015
C	-4.046605	3.191543	0.153309
H	5.229081	-1.194467	-0.906474
H	4.340190	0.245477	-0.432178
H	4.819385	-0.935838	0.791117
H	2.451496	-3.644859	-0.292302
H	3.740723	-3.240218	0.848780
H	4.111384	-3.479107	-0.858281
H	3.406954	-1.767693	-2.585278
H	1.734281	-1.958746	-2.047795
H	2.466859	-0.357362	-2.115713
H	2.616875	1.240508	0.985105
H	1.779882	0.975046	-0.553101
H	-1.165344	-2.109188	-0.882330
H	-1.708520	-2.824010	0.633719
H	-1.989343	3.454883	0.737086
H	-2.211459	2.957336	-0.944352
H	-3.457362	-1.172718	-1.273640
H	-3.522388	-2.917093	-1.041621
H	-3.999644	-1.844730	0.273209
H	-4.435849	3.073825	1.164571
H	-4.167685	4.236704	-0.130816
H	-4.646353	2.586993	-0.526811

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	1.808081
S1	C7	1.842783
S2	C11	1.813605
S2	P4	2.090775
S3	P4	1.926520
P4	O6	1.603085
P4	O5	1.594362
O5	C12	1.441013
O6	C13	1.442406
C7	C9	1.525365
C7	C10	1.521910
C7	C8	1.521982
C8	H16	1.092711
C8	H17	1.091011
C8	H18	1.090375
C9	H20	1.090956
C9	H19	1.091449
C9	H21	1.091796
C10	H22	1.092848
C10	H23	1.089748
C10	H24	1.090154
C11	H25	1.090187
C11	H26	1.090001
C12	C14	1.507663
C12	H28	1.088557
C12	H27	1.091148
C13	C15	1.506145
C13	H30	1.092189
C13	H29	1.091772
C14	H33	1.089916
C14	H31	1.090347
C14	H32	1.090358
C15	H34	1.089963
C15	H35	1.089839
C15	H36	1.089836

Solvation input


CPCM Dielectric	-0.01893940Eh
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	-2042.18713415	Eh
Nuclear Repulsion	1713.48326774	Eh
Electronic Energy	-3755.67040189	Eh
One Electron Energy	-6222.76731866	Eh
Two Electron Energy	2467.09691678	Eh
Potential Energy	-4079.16646650	Eh
Kinetic Energy	2036.97933235	Eh
Virial Ratio	2.00255663
Dispersion correction	-0.017329811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37512	-5.81104	0.56408
y	-8.53369	8.60617	0.07248
z	-7.63535	7.26276	-0.37260
μ [Debye]			1.72817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18713415	Eh
Final Single Point Energy	-2042.20446396
CPCM Dielectric	-0.0189394	Eh
Nuclear Repulsion	1713.48326774	Eh
Dispersion correction	-0.017329811	Eh

Report data

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