Terbufos_CONF21_water

Title:	Terbufos_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391116
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_CONF21_water
S	2.100983	0.441615	-0.803357
S	-0.059016	-1.510733	0.246305
S	-1.880861	0.579209	-1.747348
P	-1.445587	0.024384	0.049384
O	-2.664134	-0.538085	0.926955
O	-0.857992	1.143167	1.027107
C	3.541321	-0.094889	0.216771
C	3.101013	-0.835247	1.470484
C	4.477156	-0.958185	-0.617001
C	4.228913	1.213007	0.596179
C	1.148333	-1.056537	-1.053984
C	-3.804075	-1.212535	0.360877
C	-1.427401	2.472853	1.059507
C	-3.500284	-2.632106	-0.048911
C	-0.520953	3.452585	0.359534
H	3.975023	-1.028291	2.097332
H	2.385868	-0.256438	2.054449
H	2.651485	-1.801882	1.242248
H	4.828331	-0.426177	-1.501228
H	3.998661	-1.882762	-0.943954
H	5.350333	-1.239677	-0.023185
H	4.532464	1.784490	-0.282771
H	3.584073	1.844299	1.209093
H	5.129465	0.994865	1.173472
H	0.604833	-0.946946	-1.991958
H	1.794141	-1.929599	-1.156538
H	-4.556359	-1.189981	1.147635
H	-4.182954	-0.633650	-0.483307
H	-2.424366	2.479145	0.614413
H	-1.537998	2.721146	2.114484
H	-3.089293	-3.211432	0.777696
H	-4.428074	-3.110980	-0.363037
H	-2.804863	-2.677887	-0.886860
H	-0.934102	4.456649	0.459178
H	0.477219	3.456456	0.797613
H	-0.435361	3.225126	-0.702462

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	1.844742
S1	C11	1.792991
S2	P4	2.077966
S2	C11	1.831594
S3	P4	1.930166
P4	O6	1.597775
P4	O5	1.603546
O5	C12	1.440414
O6	C13	1.446838
C7	C8	1.521117
C7	C10	1.525557
C7	C9	1.521921
C8	H17	1.089710
C8	H16	1.092748
C8	H18	1.090207
C9	H21	1.092837
C9	H20	1.091191
C9	H19	1.090052
C10	H23	1.090877
C10	H24	1.091717
C10	H22	1.091462
C11	H26	1.090790
C11	H25	1.089586
C12	H27	1.088774
C12	C14	1.508442
C12	H28	1.091469
C13	H29	1.091828
C13	H30	1.089430
C13	C15	1.507145
C14	H33	1.089892
C14	H32	1.090316
C14	H31	1.089868
C15	H35	1.090081
C15	H36	1.089449
C15	H34	1.090305

Solvation input


CPCM Dielectric	-0.02007300Eh
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	-2042.18652005	Eh
Nuclear Repulsion	1719.76420358	Eh
Electronic Energy	-3761.95072363	Eh
One Electron Energy	-6235.53784552	Eh
Two Electron Energy	2473.58712189	Eh
Potential Energy	-4079.16177632	Eh
Kinetic Energy	2036.97525627	Eh
Virial Ratio	2.00255833
Dispersion correction	-0.017652577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.83549	-14.44689	0.38860
y	0.61820	-1.19337	-0.57517
z	5.56336	-4.65931	0.90406
μ [Debye]			2.89715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18652005	Eh
Final Single Point Energy	-2042.20417262
CPCM Dielectric	-0.020073	Eh
Nuclear Repulsion	1719.76420358	Eh
Dispersion correction	-0.017652577	Eh

Report data

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