Terbufos_CONF265_water

Title:	Terbufos_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391067
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_CONF265_water
S	2.972952	-0.339834	1.042075
S	-0.020908	-0.293138	1.325705
S	-0.955525	0.560948	-1.852356
P	-1.439335	0.473954	0.016925
O	-2.715848	-0.424002	0.377199
O	-1.796398	1.873080	0.703503
C	3.189144	-1.243657	-0.553211
C	4.427575	-2.102856	-0.318727
C	1.987617	-2.122802	-0.868365
C	3.447421	-0.258128	-1.684447
C	1.479812	0.624203	0.799045
C	-3.127868	-1.555322	-0.417776
C	-2.712019	2.805165	0.086507
C	-2.243441	-2.760576	-0.216415
C	-2.501015	4.157951	0.713354
H	4.652409	-2.664469	-1.227434
H	5.303939	-1.497609	-0.080742
H	4.277991	-2.822512	0.487366
H	1.091754	-1.534987	-1.070685
H	1.767345	-2.813543	-0.054719
H	2.198818	-2.711799	-1.764553
H	2.588697	0.387446	-1.874185
H	4.310830	0.373758	-1.476559
H	3.644816	-0.804962	-2.609544
H	1.562655	1.522108	1.408351
H	1.368940	0.931658	-0.241401
H	-4.146389	-1.762673	-0.094434
H	-3.161040	-1.264682	-1.469059
H	-2.527635	2.843388	-0.989013
H	-3.731912	2.450940	0.245535
H	-2.183253	-3.045025	0.834034
H	-2.667633	-3.601176	-0.766223
H	-1.232805	-2.597999	-0.592555
H	-3.200104	4.867258	0.270730
H	-2.682362	4.138269	1.787914
H	-1.491189	4.526979	0.534314

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	1.846232
S1	C11	1.793850
S2	C11	1.836041
S2	P4	2.076841
S3	P4	1.932835
P4	O5	1.601751
P4	O6	1.598886
O5	C12	1.442786
O6	C13	1.444932
C7	C10	1.522389
C7	C8	1.525424
C7	C9	1.521803
C8	H18	1.090901
C8	H17	1.091318
C8	H16	1.091654
C9	H21	1.093012
C9	H19	1.090427
C9	H20	1.089799
C10	H24	1.092610
C10	H22	1.090951
C10	H23	1.089941
C11	H26	1.090573
C11	H25	1.088279
C12	C14	1.508441
C12	H28	1.091223
C12	H27	1.088545
C13	H29	1.091880
C13	H30	1.091305
C13	C15	1.505819
C14	H31	1.089944
C14	H32	1.090338
C14	H33	1.090549
C15	H36	1.089947
C15	H35	1.089933
C15	H34	1.089843

Solvation input


CPCM Dielectric	-0.01731346Eh
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	-2042.18747875	Eh
Nuclear Repulsion	1698.28113846	Eh
Electronic Energy	-3740.46861721	Eh
One Electron Energy	-6191.92040527	Eh
Two Electron Energy	2451.45178806	Eh
Potential Energy	-4079.15685959	Eh
Kinetic Energy	2036.96938084	Eh
Virial Ratio	2.00256170
Dispersion correction	-0.017851601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52199	-7.26914	-0.74714
y	-5.22636	5.15699	-0.06937
z	-7.95496	7.42318	-0.53178
μ [Debye]			2.33767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18747875	Eh
Final Single Point Energy	-2042.20533036
CPCM Dielectric	-0.01731346	Eh
Nuclear Repulsion	1698.28113846	Eh
Dispersion correction	-0.017851601	Eh

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