Terbufos_CONF27_water

Title:	Terbufos_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391063
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_CONF27_water
S	1.972772	-0.007664	-0.918153
S	-0.230152	-1.121174	0.949462
S	-1.634035	0.249341	-1.823878
P	-1.659697	0.155940	0.101228
O	-3.028935	-0.318267	0.776421
O	-1.543921	1.523874	0.924590
C	3.481002	-0.186088	0.129352
C	4.228393	-1.465374	-0.219197
C	4.323235	1.029673	-0.245832
C	3.142944	-0.148968	1.611985
C	0.931047	-1.386446	-0.437505
C	-3.921946	-1.256138	0.146731
C	-0.320941	2.278391	1.033028
C	-3.388967	-2.667950	0.126190
C	-0.100753	3.201252	-0.139215
H	5.152079	-1.521652	0.361769
H	3.648901	-2.359484	0.015636
H	4.492927	-1.499272	-1.276178
H	3.810997	1.964919	-0.013283
H	4.579707	1.034510	-1.306723
H	5.257416	1.012489	0.318783
H	2.606102	0.761158	1.881260
H	2.539396	-1.004097	1.918262
H	4.066577	-0.179660	2.195300
H	0.350913	-1.682456	-1.310056
H	1.527540	-2.250024	-0.139375
H	-4.835205	-1.198333	0.736402
H	-4.152658	-0.911725	-0.863109
H	-0.424534	2.844035	1.957802
H	0.526049	1.598615	1.153442
H	-3.109158	-3.009863	1.122468
H	-4.173435	-3.327885	-0.245478
H	-2.527865	-2.774958	-0.533603
H	0.068425	2.651491	-1.063351
H	-0.941860	3.879872	-0.281365
H	0.786053	3.805156	0.057056

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	1.793670
S1	C7	1.844955
S2	P4	2.096216
S2	C11	1.828231
S3	P4	1.927541
P4	O5	1.598615
P4	O6	1.600804
O5	C12	1.439993
O6	C13	1.441088
C7	C8	1.522055
C7	C10	1.521138
C7	C9	1.525842
C8	H17	1.091050
C8	H18	1.090108
C8	H16	1.092650
C9	H20	1.091463
C9	H19	1.091399
C9	H21	1.091687
C10	H24	1.092839
C10	H22	1.090430
C10	H23	1.090560
C11	H26	1.091079
C11	H25	1.088817
C12	C14	1.509206
C12	H27	1.088621
C12	H28	1.091616
C13	H30	1.092697
C13	H29	1.088986
C13	C15	1.508081
C14	H31	1.089847
C14	H33	1.090080
C14	H32	1.090432
C15	H34	1.088525
C15	H35	1.090043
C15	H36	1.090710

Solvation input


CPCM Dielectric	-0.02052887Eh
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	-2042.18479612	Eh
Nuclear Repulsion	1732.64969100	Eh
Electronic Energy	-3774.83448711	Eh
One Electron Energy	-6260.76023126	Eh
Two Electron Energy	2485.92574414	Eh
Potential Energy	-4079.16349046	Eh
Kinetic Energy	2036.97869435	Eh
Virial Ratio	2.00255580
Dispersion correction	-0.018670535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54234	-18.18450	1.35784
y	-1.25227	0.36447	-0.88780
z	4.27259	-3.15713	1.11545
μ [Debye]			5.00428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18479612	Eh
Final Single Point Energy	-2042.20346665
CPCM Dielectric	-0.02052887	Eh
Nuclear Repulsion	1732.649691	Eh
Dispersion correction	-0.018670535	Eh

Report data

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