Terbufos_CONF150_water

Title:	Terbufos_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391152
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_CONF150_water
S	2.160007	0.162808	-0.896949
S	0.125464	-1.624884	0.605251
S	-1.603375	-0.102338	-1.912373
P	-1.402977	-0.337898	-0.008301
O	-2.580152	-1.071335	0.785063
O	-1.243532	1.012873	0.840732
C	3.619647	0.029336	0.221973
C	4.243018	1.421071	0.179155
C	3.205368	-0.312525	1.644865
C	4.602297	-1.001953	-0.316218
C	1.332253	-1.421032	-0.749667
C	-3.974916	-0.869705	0.461875
C	-0.693573	2.235310	0.305448
C	-4.484705	0.497807	0.841408
C	-1.788353	3.214795	-0.028085
H	5.145636	1.431811	0.793135
H	4.530156	1.708768	-0.833520
H	3.564518	2.179438	0.572267
H	2.795938	-1.319494	1.724412
H	2.463665	0.387036	2.029679
H	4.082368	-0.267723	2.295189
H	4.174356	-2.005444	-0.342444
H	4.936413	-0.749661	-1.323230
H	5.482215	-1.045584	0.330654
H	0.817645	-1.608868	-1.690936
H	2.047206	-2.232323	-0.608072
H	-4.125445	-1.064728	-0.601795
H	-4.494923	-1.644886	1.021764
H	-0.037059	2.627138	1.081886
H	-0.078509	2.025321	-0.569764
H	-5.567065	0.511602	0.709812
H	-4.274119	0.731445	1.884762
H	-4.070323	1.286061	0.213450
H	-2.419787	2.848335	-0.837261
H	-2.415094	3.433085	0.836489
H	-1.335441	4.151359	-0.355877

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	1.844004
S1	C11	1.793159
S2	C11	1.825842
S2	P4	2.090194
S3	P4	1.929025
P4	O6	1.603391
P4	O5	1.597841
O5	C12	1.445846
O6	C13	1.443377
C7	C9	1.520894
C7	C8	1.525566
C7	C10	1.522763
C8	H18	1.090880
C8	H17	1.091205
C8	H16	1.091699
C9	H21	1.092729
C9	H20	1.089766
C9	H19	1.089930
C10	H22	1.091245
C10	H24	1.092979
C10	H23	1.090577
C11	H26	1.090596
C11	H25	1.089078
C12	H27	1.091827
C12	C14	1.507985
C12	H28	1.088480
C13	H29	1.089677
C13	H30	1.090135
C13	C15	1.506379
C14	H31	1.090418
C14	H32	1.089734
C14	H33	1.089673
C15	H36	1.090747
C15	H34	1.089848
C15	H35	1.089928

Solvation input


CPCM Dielectric	-0.01927509Eh
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	-2042.18532892	Eh
Nuclear Repulsion	1717.24244764	Eh
Electronic Energy	-3759.42777656	Eh
One Electron Energy	-6230.21629613	Eh
Two Electron Energy	2470.78851956	Eh
Potential Energy	-4079.16137107	Eh
Kinetic Energy	2036.97604215	Eh
Virial Ratio	2.00255736
Dispersion correction	-0.018147734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.61814	-10.93220	0.68594
y	11.31940	-10.88497	0.43444
z	6.53964	-5.61806	0.92158
μ [Debye]			3.12193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18532892	Eh
Final Single Point Energy	-2042.20347666
CPCM Dielectric	-0.01927509	Eh
Nuclear Repulsion	1717.24244764	Eh
Dispersion correction	-0.018147734	Eh

Report data

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