Terbufos_CONF115_octanol

Title:	Terbufos_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391538
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_CONF115_octanol
S	3.108996	0.400420	0.358861
S	0.184794	0.795721	0.838360
S	-1.158486	-0.627770	-1.953214
P	-1.486364	0.397265	-0.356632
O	-2.476527	-0.212536	0.745825
O	-2.203051	1.775755	-0.706067
C	3.223788	-1.405869	-0.013153
C	3.453879	-1.614354	-1.503616
C	4.443676	-1.865627	0.779817
C	1.983866	-2.156861	0.448869
C	1.549856	0.894002	-0.380782
C	-2.253006	-1.507929	1.339434
C	-2.570522	2.756732	0.287473
C	-3.077744	-2.571895	0.661557
C	-4.070364	2.837768	0.412108
H	4.348145	-1.096058	-1.848912
H	3.580090	-2.678992	-1.714654
H	2.609509	-1.268433	-2.101566
H	4.300120	-1.738123	1.853711
H	5.348284	-1.327352	0.490282
H	4.620429	-2.926715	0.592337
H	1.094759	-1.872947	-0.115863
H	2.134387	-3.228362	0.293418
H	1.783266	-1.995852	1.507841
H	1.647714	1.926157	-0.711361
H	1.303304	0.284218	-1.250553
H	-1.191234	-1.762889	1.311881
H	-2.533732	-1.401255	2.386227
H	-2.111096	2.530745	1.252274
H	-2.153409	3.703424	-0.055348
H	-2.934717	-3.517025	1.185749
H	-4.140164	-2.333849	0.688590
H	-2.777238	-2.714082	-0.374702
H	-4.539085	3.083640	-0.541009
H	-4.496664	1.904759	0.779816
H	-4.326851	3.625411	1.121388

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	1.794885
S1	C7	1.847769
S2	C11	1.832856
S2	P4	2.092736
S3	P4	1.925428
P4	O6	1.592476
P4	O5	1.602402
O5	C12	1.442351
O6	C13	1.443770
C7	C8	1.522461
C7	C10	1.521466
C7	C9	1.525879
C8	H18	1.090947
C8	H16	1.089758
C8	H17	1.092667
C9	H21	1.091924
C9	H19	1.090923
C9	H20	1.091735
C10	H23	1.093131
C10	H22	1.090890
C10	H24	1.089764
C11	H25	1.088211
C11	H26	1.090471
C12	H27	1.092302
C12	H28	1.089019
C12	C14	1.507227
C13	C15	1.507192
C13	H30	1.089833
C13	H29	1.092238
C14	H33	1.088280
C14	H32	1.089097
C14	H31	1.090186
C15	H36	1.090525
C15	H35	1.089700
C15	H34	1.090222

Solvation input


CPCM Dielectric	-0.01673244Eh
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	-2042.19874790	Eh
Nuclear Repulsion	1694.84977372	Eh
Electronic Energy	-3737.04852162	Eh
One Electron Energy	-6184.71294541	Eh
Two Electron Energy	2447.66442379	Eh
Potential Energy	-4079.16373522	Eh
Kinetic Energy	2036.96498732	Eh
Virial Ratio	2.00256939
Dispersion correction	-0.017790860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87791	-4.02219	-0.14428
y	-11.51328	11.33057	-0.18271
z	5.15181	-3.80229	1.34952
μ [Debye]			3.48086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1987479	Eh
Final Single Point Energy	-2042.21653876
CPCM Dielectric	-0.01673244	Eh
Nuclear Repulsion	1694.84977372	Eh
Dispersion correction	-0.017790860	Eh

Report data

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