Terbufos_CONF434_water

Title:	Terbufos_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390954
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_CONF434_water
S	1.979329	-0.260815	1.373529
S	0.630700	0.276352	-1.378631
S	-2.560246	-0.084089	-2.080709
P	-1.325323	0.615656	-0.782654
O	-1.456802	0.053632	0.711558
O	-1.370771	2.188586	-0.508678
C	3.201510	-1.460902	0.675830
C	4.190554	-0.778966	-0.255508
C	3.929671	-1.999110	1.904569
C	2.477559	-2.596459	-0.037149
C	1.614302	0.889921	0.048088
C	-1.516047	-1.364530	0.954982
C	-2.613623	2.927229	-0.528748
C	-1.552508	-1.584228	2.444032
C	-3.484782	2.644383	0.670537
H	4.973394	-1.490822	-0.526152
H	3.730120	-0.448480	-1.187558
H	4.670716	0.079690	0.215124
H	3.240565	-2.445088	2.624618
H	4.494874	-1.217413	2.413231
H	4.630952	-2.778122	1.598495
H	3.203444	-3.331046	-0.395189
H	1.785668	-3.108362	0.632579
H	1.912479	-2.241383	-0.898295
H	1.103134	1.737457	0.504977
H	2.527005	1.289268	-0.391668
H	-2.407880	-1.772378	0.474867
H	-0.640009	-1.847205	0.514901
H	-2.310635	3.971997	-0.551941
H	-3.143993	2.710441	-1.458312
H	-1.623114	-2.653169	2.644881
H	-0.647165	-1.210703	2.922099
H	-2.417453	-1.100949	2.899450
H	-3.883734	1.629928	0.661854
H	-2.947336	2.803386	1.605394
H	-4.333501	3.328547	0.652940

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	1.849519
S1	C11	1.792828
S2	C11	1.838333
S2	P4	2.072762
S3	P4	1.923441
P4	O6	1.597259
P4	O5	1.601820
O5	C12	1.440121
O6	C13	1.445917
C7	C8	1.520077
C7	C9	1.526331
C7	C10	1.523789
C8	H18	1.090569
C8	H17	1.090843
C8	H16	1.092166
C9	H21	1.091941
C9	H19	1.091895
C9	H20	1.090524
C10	H23	1.090547
C10	H22	1.093032
C10	H24	1.089480
C11	H26	1.088986
C11	H25	1.090118
C12	C14	1.505612
C12	H27	1.091887
C12	H28	1.092744
C13	H29	1.088062
C13	H30	1.091961
C13	C15	1.509041
C14	H32	1.089823
C14	H33	1.090456
C14	H31	1.089936
C15	H36	1.090282
C15	H35	1.089994
C15	H34	1.090118

Solvation input


CPCM Dielectric	-0.01925649Eh
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	-2042.18831829	Eh
Nuclear Repulsion	1713.75179860	Eh
Electronic Energy	-3755.94011689	Eh
One Electron Energy	-6222.74849503	Eh
Two Electron Energy	2466.80837815	Eh
Potential Energy	-4079.15697779	Eh
Kinetic Energy	2036.96865950	Eh
Virial Ratio	2.00256246
Dispersion correction	-0.018449195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16898	-10.95875	1.21023
y	-8.41300	8.55116	0.13816
z	14.93780	-13.65210	1.28571
μ [Debye]			4.50178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18831829	Eh
Final Single Point Energy	-2042.20676748
CPCM Dielectric	-0.01925649	Eh
Nuclear Repulsion	1713.7517986	Eh
Dispersion correction	-0.018449195	Eh

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