Terbufos_CONF641_octanol

Title:	Terbufos_CONF641_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391214
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_CONF641_octanol
S	2.435596	0.392910	-0.480814
S	0.020633	-0.315721	-2.157961
S	-3.074401	0.498689	-1.465373
P	-1.412546	-0.065726	-0.673367
O	-1.392167	-1.469544	0.087004
O	-0.790317	0.889035	0.449531
C	3.088361	-0.417532	1.043421
C	1.958865	-0.760432	2.005371
C	3.892922	-1.659205	0.684110
C	3.998891	0.638292	1.662889
C	1.485802	-0.932667	-1.262176
C	-2.463064	-1.895157	0.957667
C	-0.612757	2.299068	0.211833
C	-2.493896	-1.150321	2.270331
C	-1.661554	3.098086	0.943504
H	1.254050	-1.477521	1.582534
H	2.372299	-1.216020	2.908870
H	1.401475	0.127043	2.304106
H	4.698796	-1.426201	-0.012713
H	3.272370	-2.436671	0.235168
H	4.340608	-2.085613	1.585490
H	3.452984	1.549718	1.913577
H	4.431654	0.249506	2.587126
H	4.822349	0.906008	0.999015
H	2.072992	-1.435178	-2.030948
H	1.183025	-1.688954	-0.540370
H	-3.414018	-1.800729	0.429052
H	-2.275525	-2.955165	1.120321
H	0.389096	2.536038	0.566735
H	-0.634722	2.515426	-0.859452
H	-2.792818	-0.108773	2.152338
H	-3.227027	-1.627212	2.922398
H	-1.528567	-1.182856	2.776477
H	-2.663190	2.878558	0.574136
H	-1.633741	2.906062	2.016633
H	-1.472753	4.161609	0.790729

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	1.808256
S1	C7	1.845592
S2	P4	2.078586
S2	C11	1.824767
S3	P4	1.925513
P4	O6	1.599887
P4	O5	1.596648
O5	C12	1.444306
O6	C13	1.440910
C7	C10	1.525638
C7	C8	1.522724
C7	C9	1.522555
C8	H18	1.089742
C8	H17	1.093068
C8	H16	1.090767
C9	H21	1.093038
C9	H20	1.091369
C9	H19	1.090544
C10	H22	1.091584
C10	H24	1.091093
C10	H23	1.092086
C11	H25	1.090101
C11	H26	1.088415
C12	H28	1.088689
C12	H27	1.092092
C12	C14	1.509575
C13	H29	1.088953
C13	H30	1.093135
C13	C15	1.507895
C14	H33	1.090460
C14	H31	1.090000
C14	H32	1.090916
C15	H34	1.089908
C15	H35	1.090529
C15	H36	1.090902

Solvation input


CPCM Dielectric	-0.01752809Eh
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	-2042.19870260	Eh
Nuclear Repulsion	1734.67855978	Eh
Electronic Energy	-3776.87726238	Eh
One Electron Energy	-6264.42869522	Eh
Two Electron Energy	2487.55143285	Eh
Potential Energy	-4079.14589909	Eh
Kinetic Energy	2036.94719649	Eh
Virial Ratio	2.00257813
Dispersion correction	-0.019538721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.29355	-12.88805	1.40550
y	-1.22746	0.40557	-0.82189
z	24.39195	-22.30212	2.08983
μ [Debye]			6.73377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1987026	Eh
Final Single Point Energy	-2042.21824132
CPCM Dielectric	-0.01752809	Eh
Nuclear Repulsion	1734.67855978	Eh
Dispersion correction	-0.019538721	Eh

Report data

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