Terbufos_CONF437_water

Title:	Terbufos_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390953
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_CONF437_water
S	2.791024	-1.542251	-0.365030
S	-0.141474	-1.581932	0.575856
S	-1.477931	0.565286	-1.729082
P	-1.374480	0.035089	0.124880
O	-2.751040	-0.410702	0.812387
O	-0.880271	1.143985	1.162924
C	3.165668	0.238146	-0.051965
C	4.688075	0.304420	-0.153086
C	2.535186	1.137404	-1.103684
C	2.725476	0.643000	1.348067
C	1.060012	-1.627662	-0.814648
C	-3.682981	-1.275694	0.128668
C	-1.389910	2.499577	1.106306
C	-4.854484	-0.478131	-0.386626
C	-0.388943	3.415402	0.448602
H	5.022148	1.317654	0.079104
H	5.173352	-0.369814	0.555684
H	5.039393	0.057027	-1.155566
H	2.896715	2.159083	-0.966914
H	1.447900	1.172320	-1.028843
H	2.795847	0.822632	-2.114897
H	1.648516	0.563793	1.476472
H	3.201335	0.022983	2.108142
H	3.008082	1.681812	1.537268
H	0.776727	-0.877211	-1.553173
H	0.929771	-2.600311	-1.288112
H	-3.185998	-1.812656	-0.682878
H	-3.999808	-2.014122	0.864625
H	-2.351546	2.530070	0.588461
H	-1.566659	2.785856	2.142698
H	-5.582433	-1.154936	-0.834857
H	-5.352517	0.061679	0.419190
H	-4.544952	0.237930	-1.148017
H	0.585092	3.358021	0.937001
H	-0.264529	3.180810	-0.608277
H	-0.743141	4.444005	0.526135

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	1.846126
S1	C11	1.790490
S2	P4	2.082892
S2	C11	1.838249
S3	P4	1.931058
P4	O5	1.601972
P4	O6	1.597319
O5	C12	1.443675
O6	C13	1.449333
C7	C8	1.527200
C7	C9	1.520620
C7	C10	1.522421
C8	H16	1.091861
C8	H17	1.091989
C8	H18	1.090685
C9	H21	1.090677
C9	H20	1.090418
C9	H19	1.092354
C10	H24	1.093066
C10	H22	1.087476
C10	H23	1.090219
C11	H25	1.090342
C11	H26	1.089577
C12	H28	1.089627
C12	H27	1.092670
C12	C14	1.507997
C13	H29	1.092629
C13	H30	1.089635
C13	C15	1.507728
C14	H33	1.090078
C14	H31	1.090360
C14	H32	1.090308
C15	H34	1.091133
C15	H35	1.089727
C15	H36	1.090638

Solvation input


CPCM Dielectric	-0.01670129Eh
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	-2042.18488918	Eh
Nuclear Repulsion	1722.46374784	Eh
Electronic Energy	-3764.64863702	Eh
One Electron Energy	-6240.20861806	Eh
Two Electron Energy	2475.55998104	Eh
Potential Energy	-4079.14406376	Eh
Kinetic Energy	2036.95917458	Eh
Virial Ratio	2.00256545
Dispersion correction	-0.019486658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53566	-7.13905	-0.60338
y	14.34559	-13.50801	0.83758
z	0.28464	-0.01943	0.26521
μ [Debye]			2.70906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18488918	Eh
Final Single Point Energy	-2042.20437584
CPCM Dielectric	-0.01670129	Eh
Nuclear Repulsion	1722.46374784	Eh
Dispersion correction	-0.019486658	Eh

Report data

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