Terbufos_CONF324_octanol

Title:	Terbufos_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391387
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_CONF324_octanol
S	2.041491	0.127232	0.836619
S	-0.514367	-1.337477	1.227102
S	-1.100328	-0.044040	-1.890518
P	-1.491863	0.039002	-0.003971
O	-3.018966	-0.215790	0.414801
O	-1.189150	1.413933	0.743969
C	3.544860	-0.015479	-0.220185
C	3.171413	-0.069803	-1.695509
C	4.320889	1.266463	0.071604
C	4.368456	-1.233381	0.177447
C	1.128187	-1.385603	0.457333
C	-3.941999	-0.986173	-0.377541
C	-1.527591	2.684799	0.144818
C	-3.714101	-2.473091	-0.265800
C	-0.276981	3.413275	-0.277654
H	2.623100	-0.977439	-1.953692
H	2.562963	0.787331	-1.987357
H	4.078977	-0.062015	-2.304869
H	4.594991	1.347970	1.125360
H	3.749557	2.156101	-0.201365
H	5.244586	1.275471	-0.511007
H	3.830534	-2.168102	0.006239
H	5.283838	-1.275153	-0.418837
H	4.655639	-1.196668	1.229358
H	1.008490	-1.537239	-0.615318
H	1.607333	-2.269355	0.880649
H	-4.925356	-0.715912	0.005256
H	-3.886496	-0.659407	-1.417807
H	-2.203300	2.548833	-0.702901
H	-2.069569	3.241422	0.909621
H	-2.761658	-2.776508	-0.701126
H	-3.748836	-2.810505	0.770353
H	-4.504583	-2.990270	-0.811461
H	0.409000	3.546773	0.559337
H	0.245915	2.881916	-1.073087
H	-0.546281	4.402116	-0.651709

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	1.843182
S1	C11	1.807388
S2	P4	2.089434
S2	C11	1.814620
S3	P4	1.928537
P4	O6	1.594203
P4	O5	1.603849
O5	C12	1.439891
O6	C13	1.445207
C7	C8	1.522825
C7	C9	1.526675
C7	C10	1.523058
C8	H18	1.093185
C8	H17	1.090901
C8	H16	1.091379
C9	H20	1.091965
C9	H19	1.091869
C9	H21	1.092123
C10	H24	1.091026
C10	H22	1.091960
C10	H23	1.093263
C11	H26	1.090777
C11	H25	1.089909
C12	C14	1.508426
C12	H28	1.091792
C12	H27	1.089296
C13	H30	1.090180
C13	C15	1.507709
C13	H29	1.092564
C14	H32	1.090260
C14	H31	1.090284
C14	H33	1.090909
C15	H34	1.090388
C15	H35	1.090173
C15	H36	1.090984

Solvation input


CPCM Dielectric	-0.01702533Eh
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	-2042.19894096	Eh
Nuclear Repulsion	1716.07287056	Eh
Electronic Energy	-3758.27181152	Eh
One Electron Energy	-6228.01068519	Eh
Two Electron Energy	2469.73887367	Eh
Potential Energy	-4079.13662241	Eh
Kinetic Energy	2036.93768145	Eh
Virial Ratio	2.00258293
Dispersion correction	-0.017807005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53363	-15.42853	0.10509
y	2.77011	-2.93408	-0.16397
z	-6.85500	6.45998	-0.39502
μ [Debye]			1.11946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19894096	Eh
Final Single Point Energy	-2042.21674797
CPCM Dielectric	-0.01702533	Eh
Nuclear Repulsion	1716.07287056	Eh
Dispersion correction	-0.017807005	Eh

Report data

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