Terbufos_CONF592_octanol

Title:	Terbufos_CONF592_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391241
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_CONF592_octanol
S	3.070906	-0.384771	-1.148032
S	0.580176	0.989983	-0.153164
S	-2.163781	-0.279525	-1.729954
P	-1.394216	0.335371	-0.072076
O	-1.349783	-0.735248	1.114522
O	-2.116773	1.572783	0.645129
C	3.418399	-1.244309	0.455889
C	4.767611	-1.920361	0.230240
C	3.532199	-0.227015	1.584202
C	2.358323	-2.286404	0.772848
C	1.286317	-0.289684	-1.266581
C	-2.365534	-1.745553	1.284639
C	-2.480154	2.765506	-0.080427
C	-3.690761	-1.178375	1.730387
C	-3.771922	3.300552	0.478730
H	4.710582	-2.691021	-0.539095
H	5.540480	-1.206369	-0.061055
H	5.097452	-2.394018	1.157375
H	3.814399	-0.731136	2.512150
H	2.588768	0.287990	1.761612
H	4.292285	0.524632	1.369783
H	2.667840	-2.854713	1.652998
H	1.392531	-1.838825	1.010456
H	2.219888	-2.994726	-0.044907
H	1.062837	-0.013017	-2.295842
H	0.822414	-1.253971	-1.072530
H	-2.470024	-2.310940	0.356697
H	-1.957293	-2.415267	2.039361
H	-1.672601	3.490403	0.031157
H	-2.587707	2.540576	-1.143975
H	-3.587803	-0.574179	2.631953
H	-4.162525	-0.573911	0.955036
H	-4.367432	-2.003018	1.957615
H	-4.591092	2.596130	0.333826
H	-3.689865	3.528787	1.541782
H	-4.029599	4.224048	-0.040096

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	1.852598
S1	C11	1.791048
S2	C11	1.837357
S2	P4	2.081662
S3	P4	1.928442
P4	O6	1.602392
P4	O5	1.598816
O5	C12	1.442708
O6	C13	1.442590
C7	C9	1.523459
C7	C10	1.519930
C7	C8	1.525889
C8	H16	1.090434
C8	H18	1.092120
C8	H17	1.091771
C9	H21	1.090266
C9	H19	1.093098
C9	H20	1.089388
C10	H22	1.092447
C10	H23	1.090660
C10	H24	1.090691
C11	H25	1.088975
C11	H26	1.087525
C12	H28	1.088477
C12	C14	1.508844
C12	H27	1.091630
C13	H29	1.090903
C13	H30	1.092381
C13	C15	1.505854
C14	H31	1.090172
C14	H33	1.090666
C14	H32	1.090462
C15	H34	1.090067
C15	H35	1.090369
C15	H36	1.090148

Solvation input


CPCM Dielectric	-0.01544343Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19916711	Eh
Nuclear Repulsion	1682.71360681	Eh
Electronic Energy	-3724.91277392	Eh
One Electron Energy	-6160.56136214	Eh
Two Electron Energy	2435.64858822	Eh
Potential Energy	-4079.15954445	Eh
Kinetic Energy	2036.96037734	Eh
Virial Ratio	2.00257187
Dispersion correction	-0.017196244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03377	-3.34768	-0.31391
y	-6.12959	5.74799	-0.38160
z	13.07499	-11.82754	1.24745
μ [Debye]			3.41046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19916711	Eh
Final Single Point Energy	-2042.21636336
CPCM Dielectric	-0.01544343	Eh
Nuclear Repulsion	1682.71360681	Eh
Dispersion correction	-0.017196244	Eh

Report data

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