Terbufos_CONF357_water

Title:	Terbufos_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390996
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_CONF357_water
S	2.138437	0.132826	1.178375
S	0.551892	0.072495	-1.506598
S	-2.684016	-0.415915	-1.737653
P	-1.319103	0.475616	-0.712096
O	-1.243436	0.146339	0.852967
O	-1.364324	2.072032	-0.663067
C	3.275072	-1.240983	0.693550
C	4.257704	-0.798873	-0.379752
C	4.024179	-1.569408	1.983246
C	2.480975	-2.459157	0.237880
C	1.685881	0.946491	-0.352918
C	-1.221677	-1.216139	1.325495
C	-2.608826	2.804070	-0.689930
C	-2.578420	-1.619215	1.847719
C	-3.423471	2.630853	0.568617
H	4.997732	-1.587155	-0.536113
H	3.774441	-0.624910	-1.342260
H	4.790819	0.108481	-0.094036
H	3.342706	-1.838850	2.792767
H	4.639831	-0.734178	2.318556
H	4.680980	-2.424862	1.812240
H	1.791456	-2.796715	1.012542
H	1.902935	-2.257862	-0.663134
H	3.165544	-3.282097	0.016873
H	1.244751	1.903847	-0.077011
H	2.564555	1.179084	-0.953584
H	-0.889608	-1.892004	0.533111
H	-0.467041	-1.244060	2.109453
H	-2.311269	3.842641	-0.820539
H	-3.180237	2.504490	-1.570404
H	-2.517070	-2.626072	2.261696
H	-2.914386	-0.952203	2.641945
H	-3.326864	-1.625611	1.055903
H	-3.790328	1.610445	0.684746
H	-2.854575	2.903338	1.457429
H	-4.292633	3.286759	0.513294

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	1.847795
S1	C11	1.792126
S2	C11	1.838689
S2	P4	2.072284
S3	P4	1.926028
P4	O6	1.597809
P4	O5	1.601116
O5	C12	1.442256
O6	C13	1.444087
C7	C8	1.520856
C7	C10	1.523868
C7	C9	1.527200
C8	H18	1.090475
C8	H17	1.090976
C8	H16	1.092465
C9	H21	1.091985
C9	H19	1.091938
C9	H20	1.090445
C10	H22	1.090634
C10	H24	1.093027
C10	H23	1.089255
C11	H26	1.089480
C11	H25	1.089610
C12	H28	1.088506
C12	C14	1.508622
C12	H27	1.093131
C13	H29	1.088223
C13	H30	1.091555
C13	C15	1.509169
C14	H31	1.090368
C14	H32	1.090217
C14	H33	1.089579
C15	H36	1.090282
C15	H35	1.089898
C15	H34	1.090551

Solvation input


CPCM Dielectric	-0.01929579Eh
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	-2042.18655108	Eh
Nuclear Repulsion	1718.32114608	Eh
Electronic Energy	-3760.50769715	Eh
One Electron Energy	-6231.96306271	Eh
Two Electron Energy	2471.45536555	Eh
Potential Energy	-4079.15227846	Eh
Kinetic Energy	2036.96572738	Eh
Virial Ratio	2.00256304
Dispersion correction	-0.018695793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92838	-9.63558	1.29280
y	-6.95628	7.20540	0.24912
z	13.63252	-12.54563	1.08690
μ [Debye]			4.33951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18655108	Eh
Final Single Point Energy	-2042.20524687
CPCM Dielectric	-0.01929579	Eh
Nuclear Repulsion	1718.32114608	Eh
Dispersion correction	-0.018695793	Eh

Report data

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