Terbufos_CONF50_water

Title:	Terbufos_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390927
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_CONF50_water
S	2.219102	0.137758	-1.012480
S	0.177138	-1.085698	0.939793
S	-1.425836	0.342635	-1.733262
P	-1.544896	-0.270173	0.090547
O	-2.594998	-1.444682	0.373463
O	-2.001405	0.817092	1.178850
C	3.747532	0.023191	0.013846
C	3.417757	-0.063013	1.496987
C	4.590671	-1.167800	-0.420228
C	4.489019	1.323408	-0.281165
C	1.268862	-1.300384	-0.514576
C	-3.894099	-1.465616	-0.258145
C	-1.696829	2.218943	1.048049
C	-4.783795	-0.309974	0.132152
C	-0.240977	2.535830	1.289941
H	4.341314	0.009099	2.076912
H	2.755739	0.743847	1.812702
H	2.950588	-1.012679	1.761506
H	5.499978	-1.217206	0.183918
H	4.885903	-1.088360	-1.466581
H	4.066255	-2.115349	-0.287293
H	3.920614	2.195253	0.045449
H	5.441218	1.326955	0.252760
H	4.707983	1.436021	-1.344378
H	0.667087	-1.618055	-1.363677
H	1.923313	-2.133477	-0.257896
H	-3.759331	-1.503711	-1.340832
H	-4.331611	-2.410442	0.058757
H	-2.011147	2.563400	0.060882
H	-2.328244	2.708218	1.787904
H	-4.432119	0.640453	-0.269066
H	-5.777354	-0.488372	-0.279971
H	-4.883633	-0.221703	1.213674
H	0.091132	2.189367	2.268354
H	0.408369	2.101534	0.528787
H	-0.112851	3.618406	1.256911

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	1.844605
S1	C11	1.794190
S2	P4	2.086073
S2	C11	1.831158
S3	P4	1.927690
P4	O5	1.600696
P4	O6	1.604665
O5	C12	1.444656
O6	C13	1.440507
C7	C8	1.521805
C7	C10	1.525581
C7	C9	1.522420
C8	H16	1.092918
C8	H17	1.090398
C8	H18	1.090909
C9	H21	1.091115
C9	H20	1.090104
C9	H19	1.092828
C10	H22	1.090814
C10	H24	1.091352
C10	H23	1.091683
C11	H25	1.088127
C11	H26	1.090062
C12	H27	1.091707
C12	H28	1.088366
C12	C14	1.509768
C13	H29	1.091762
C13	C15	1.509448
C13	H30	1.088788
C14	H33	1.089701
C14	H32	1.090335
C14	H31	1.089937
C15	H35	1.090696
C15	H36	1.090632
C15	H34	1.089782

Solvation input


CPCM Dielectric	-0.01964070Eh
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	-2042.18465836	Eh
Nuclear Repulsion	1713.94441398	Eh
Electronic Energy	-3756.12907234	Eh
One Electron Energy	-6223.69381341	Eh
Two Electron Energy	2467.56474107	Eh
Potential Energy	-4079.15932736	Eh
Kinetic Energy	2036.97466900	Eh
Virial Ratio	2.00255771
Dispersion correction	-0.018062388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00425	-13.61039	0.39386
y	6.30109	-6.34455	-0.04346
z	5.84969	-4.91011	0.93958
μ [Debye]			2.59191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18465836	Eh
Final Single Point Energy	-2042.20272075
CPCM Dielectric	-0.0196407	Eh
Nuclear Repulsion	1713.94441398	Eh
Dispersion correction	-0.018062388	Eh

Report data

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