Terbufos_CONF313_water

Title:	Terbufos_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391029
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_CONF313_water
S	2.851753	-0.282774	1.092805
S	-0.066379	0.603576	1.191423
S	-0.467012	1.342597	-2.131074
P	-1.279749	0.673270	-0.519455
O	-1.878363	-0.792379	-0.717789
O	-2.574938	1.453532	0.012879
C	2.879232	-1.558536	-0.238214
C	1.538543	-2.265636	-0.362486
C	3.284713	-0.938488	-1.567150
C	3.948169	-2.540811	0.230908
C	1.631629	0.917270	0.562410
C	-2.566757	-1.500505	0.338961
C	-2.515017	2.856594	0.338330
C	-2.337391	-2.977130	0.155572
C	-3.921598	3.363576	0.517206
H	1.622387	-3.081411	-1.084705
H	1.213464	-2.688099	0.588156
H	0.759168	-1.597855	-0.725022
H	4.234015	-0.408355	-1.489811
H	2.533140	-0.242760	-1.943726
H	3.395225	-1.723168	-2.319290
H	4.047079	-3.343137	-0.502574
H	4.923975	-2.063265	0.332886
H	3.688553	-2.997022	1.187396
H	1.933285	1.878408	0.974570
H	1.597276	1.026924	-0.521539
H	-2.200447	-1.182916	1.318208
H	-3.626772	-1.252557	0.280361
H	-1.931941	2.984600	1.252441
H	-2.008018	3.395145	-0.465482
H	-2.878709	-3.517421	0.932237
H	-2.703378	-3.325508	-0.810011
H	-1.281088	-3.231878	0.244296
H	-4.501923	3.268289	-0.400108
H	-4.440593	2.837068	1.318058
H	-3.884833	4.419979	0.782406

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	1.843891
S1	C11	1.791683
S2	C11	1.837741
S2	P4	2.098625
S3	P4	1.925060
P4	O5	1.595557
P4	O6	1.603029
O5	C12	1.446392
O6	C13	1.441559
C7	C9	1.521494
C7	C10	1.525636
C7	C8	1.520816
C8	H18	1.088480
C8	H16	1.092757
C8	H17	1.089895
C9	H19	1.090044
C9	H20	1.091196
C9	H21	1.092543
C10	H24	1.091054
C10	H23	1.091168
C10	H22	1.091561
C11	H25	1.088420
C11	H26	1.090023
C12	H27	1.092690
C12	H28	1.090204
C12	C14	1.505544
C13	C15	1.505821
C13	H30	1.092336
C13	H29	1.091770
C14	H33	1.090204
C14	H32	1.089800
C14	H31	1.090022
C15	H36	1.089803
C15	H35	1.089922
C15	H34	1.089643

Solvation input


CPCM Dielectric	-0.01903790Eh
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	-2042.18697642	Eh
Nuclear Repulsion	1701.46540321	Eh
Electronic Energy	-3743.65237963	Eh
One Electron Energy	-6198.04169857	Eh
Two Electron Energy	2454.38931894	Eh
Potential Energy	-4079.14695094	Eh
Kinetic Energy	2036.95997452	Eh
Virial Ratio	2.00256608
Dispersion correction	-0.018145904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29878	-2.89675	-0.59796
y	-11.98811	11.65936	-0.32875
z	1.01102	0.08807	1.09909
μ [Debye]			3.28829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18697642	Eh
Final Single Point Energy	-2042.20512232
CPCM Dielectric	-0.0190379	Eh
Nuclear Repulsion	1701.46540321	Eh
Dispersion correction	-0.018145904	Eh

Report data

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