Terbufos_CONF257_water

Title:	Terbufos_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391076
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_CONF257_water
S	3.338646	0.168926	-0.034983
S	0.597820	1.223773	0.845717
S	-1.306844	0.601920	-1.915311
P	-1.155753	0.478462	0.004741
O	-1.284524	-0.986777	0.629766
O	-2.247263	1.262188	0.876840
C	2.916665	-1.629059	-0.032367
C	2.221863	-2.019926	1.265090
C	2.072246	-2.004523	-1.239842
C	4.278269	-2.314366	-0.112698
C	1.838780	1.032322	-0.494508
C	-2.117542	-2.006599	0.036001
C	-2.589904	2.631341	0.576001
C	-3.591150	-1.711129	0.166539
C	-3.921781	2.697638	-0.125494
H	2.055531	-3.099998	1.281591
H	2.828021	-1.761090	2.133460
H	1.254268	-1.534283	1.373386
H	1.063828	-1.591869	-1.191122
H	1.966960	-3.091015	-1.281271
H	2.531075	-1.677104	-2.173464
H	4.142325	-3.395994	-0.054403
H	4.790913	-2.090091	-1.048815
H	4.930477	-2.022752	0.712695
H	2.151722	2.039357	-0.766744
H	1.357760	0.603571	-1.373428
H	-1.833379	-2.137231	-1.009593
H	-1.854275	-2.916711	0.571664
H	-2.620280	3.148184	1.533630
H	-1.807878	3.099900	-0.024862
H	-3.879576	-1.549140	1.204848
H	-3.892559	-0.843657	-0.421112
H	-4.152160	-2.568731	-0.205831
H	-4.180663	3.741865	-0.301155
H	-3.890745	2.192286	-1.089766
H	-4.713140	2.254524	0.477690

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	C11	1.790590
S1	C7	1.846842
S2	C11	1.836529
S2	P4	2.082726
S3	P4	1.929940
P4	O5	1.598175
P4	O6	1.601929
O5	C12	1.444477
O6	C13	1.443082
C7	C8	1.522801
C7	C10	1.526455
C7	C9	1.520530
C8	H17	1.090179
C8	H16	1.092929
C8	H18	1.088034
C9	H20	1.092367
C9	H19	1.090671
C9	H21	1.090586
C10	H22	1.091695
C10	H23	1.090605
C10	H24	1.091644
C11	H25	1.089112
C11	H26	1.089820
C12	H28	1.088370
C12	C14	1.508596
C12	H27	1.091366
C13	H29	1.088624
C13	H30	1.091856
C13	C15	1.506780
C14	H31	1.089732
C14	H32	1.090270
C14	H33	1.090354
C15	H36	1.089234
C15	H35	1.089112
C15	H34	1.090086

Solvation input


CPCM Dielectric	-0.01702596Eh
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	-2042.18541112	Eh
Nuclear Repulsion	1717.12216827	Eh
Electronic Energy	-3759.30757939	Eh
One Electron Energy	-6229.49944156	Eh
Two Electron Energy	2470.19186217	Eh
Potential Energy	-4079.16635043	Eh
Kinetic Energy	2036.98093932	Eh
Virial Ratio	2.00255499
Dispersion correction	-0.018959494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71448	1.89862	-0.81586
y	-13.24982	12.62729	-0.62253
z	-0.69669	0.80381	0.10711
μ [Debye]			2.62268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18541112	Eh
Final Single Point Energy	-2042.20437061
CPCM Dielectric	-0.01702596	Eh
Nuclear Repulsion	1717.12216827	Eh
Dispersion correction	-0.018959494	Eh

Report data

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