Terbufos_CONF268_water

Title:	Terbufos_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391064
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_CONF268_water
S	2.925402	-0.247247	1.192912
S	-0.077922	-0.314628	1.302149
S	-0.917962	0.484637	-1.915184
P	-1.458214	0.427673	-0.059496
O	-2.740477	-0.470816	0.278108
O	-1.830269	1.837165	0.595634
C	3.261971	-1.161896	-0.375625
C	2.109625	-2.083658	-0.745934
C	3.552228	-0.182673	-1.504397
C	4.511693	-1.976982	-0.057061
C	1.413712	0.658752	0.856396
C	-3.132883	-1.603652	-0.524746
C	-2.737301	2.760123	-0.046840
C	-2.214930	-2.788157	-0.349609
C	-2.440567	4.144985	0.464577
H	1.861145	-2.768188	0.064832
H	1.210098	-1.527307	-1.011029
H	2.392304	-2.680116	-1.617186
H	2.680018	0.420069	-1.762031
H	3.835765	-0.733147	-2.404646
H	4.370403	0.491022	-1.249864
H	4.805734	-2.545604	-0.941277
H	5.353704	-1.340143	0.219572
H	4.338973	-2.687880	0.752163
H	1.427664	1.560870	1.464904
H	1.353777	0.959111	-0.190161
H	-4.141435	-1.840505	-0.190981
H	-3.186501	-1.301007	-1.571501
H	-2.609617	2.711589	-1.130233
H	-3.759333	2.460544	0.189578
H	-1.212060	-2.591375	-0.730331
H	-2.139345	-3.088985	0.695133
H	-2.620401	-3.630056	-0.911270
H	-3.136103	4.849887	0.009642
H	-2.560552	4.209524	1.546010
H	-1.429035	4.457105	0.205072

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	1.846665
S1	C11	1.794236
S2	C11	1.836065
S2	P4	2.076125
S3	P4	1.933571
P4	O5	1.601705
P4	O6	1.598214
O5	C12	1.442870
O6	C13	1.444760
C7	C9	1.522253
C7	C10	1.525665
C7	C8	1.521406
C8	H18	1.093046
C8	H17	1.090390
C8	H16	1.089801
C9	H20	1.092640
C9	H19	1.091065
C9	H21	1.089983
C10	H24	1.090895
C10	H23	1.091363
C10	H22	1.091618
C11	H26	1.090454
C11	H25	1.088253
C12	C14	1.508762
C12	H28	1.090947
C12	H27	1.088428
C13	H29	1.091970
C13	H30	1.090959
C13	C15	1.505803
C14	H32	1.089815
C14	H33	1.090259
C14	H31	1.090606
C15	H36	1.089935
C15	H35	1.089981
C15	H34	1.089781

Solvation input


CPCM Dielectric	-0.01735347Eh
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	-2042.18732141	Eh
Nuclear Repulsion	1697.79488309	Eh
Electronic Energy	-3739.98220451	Eh
One Electron Energy	-6190.95566686	Eh
Two Electron Energy	2450.97346235	Eh
Potential Energy	-4079.15696774	Eh
Kinetic Energy	2036.96964632	Eh
Virial Ratio	2.00256149
Dispersion correction	-0.017833693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43693	-8.15713	-0.72020
y	-4.76419	4.71806	-0.04613
z	-7.63842	7.10140	-0.53702
μ [Debye]			2.28649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18732141	Eh
Final Single Point Energy	-2042.20515511
CPCM Dielectric	-0.01735347	Eh
Nuclear Repulsion	1697.79488309	Eh
Dispersion correction	-0.017833693	Eh

Report data

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