Terbufos_CONF79_octanol

Title:	Terbufos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391193
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_CONF79_octanol
S	1.771534	-1.077087	1.262276
S	-0.192762	1.193953	1.363215
S	-0.426850	1.442645	-2.031809
P	-1.190401	0.723914	-0.417639
O	-1.324487	-0.861968	-0.495036
O	-2.659556	1.204986	-0.011074
C	2.929539	-1.578968	-0.084674
C	2.235569	-1.531030	-1.438704
C	4.174001	-0.702668	-0.074646
C	3.296608	-3.017958	0.264092
C	1.503280	0.686132	0.950053
C	-1.951243	-1.652258	0.535683
C	-3.252335	2.438080	-0.465181
C	-1.536707	-3.088492	0.353307
C	-2.729489	3.639006	0.282084
H	2.924991	-1.865226	-2.218598
H	1.360581	-2.181214	-1.463649
H	1.911088	-0.524811	-1.707253
H	4.668559	-0.721034	0.897140
H	3.948069	0.336062	-0.321009
H	4.886969	-1.061914	-0.821176
H	3.799109	-3.087189	1.230093
H	2.419584	-3.667733	0.288459
H	3.977075	-3.413821	-0.492873
H	2.145187	1.299543	1.581728
H	1.710329	0.954075	-0.087140
H	-1.650540	-1.288921	1.521260
H	-3.034117	-1.544944	0.449089
H	-3.091346	2.542993	-1.539720
H	-4.320657	2.309444	-0.297453
H	-2.049369	-3.702091	1.094958
H	-1.806538	-3.465307	-0.633765
H	-0.463575	-3.211869	0.497404
H	-2.868348	3.536599	1.358521
H	-1.673281	3.818967	0.080111
H	-3.281388	4.522184	-0.042555

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	1.810631
S1	C7	1.845842
S2	C11	1.818005
S2	P4	2.094674
S3	P4	1.924871
P4	O6	1.598481
P4	O5	1.593421
O5	C12	1.442138
O6	C13	1.441569
C7	C10	1.525474
C7	C8	1.522265
C7	C9	1.522067
C8	H16	1.093263
C8	H17	1.090397
C8	H18	1.090818
C9	H19	1.090547
C9	H20	1.091192
C9	H21	1.093018
C10	H22	1.091081
C10	H23	1.091775
C10	H24	1.092126
C11	H25	1.089647
C11	H26	1.091069
C12	H28	1.091618
C12	H27	1.092611
C12	C14	1.505945
C13	H29	1.091585
C13	H30	1.089033
C13	C15	1.507978
C14	H32	1.090463
C14	H33	1.089770
C14	H31	1.090583
C15	H36	1.090865
C15	H35	1.090300
C15	H34	1.090177

Solvation input


CPCM Dielectric	-0.01600598Eh
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	-2042.19888888	Eh
Nuclear Repulsion	1729.81217986	Eh
Electronic Energy	-3772.01106873	Eh
One Electron Energy	-6255.09746498	Eh
Two Electron Energy	2483.08639624	Eh
Potential Energy	-4079.15404665	Eh
Kinetic Energy	2036.95515777	Eh
Virial Ratio	2.00257430
Dispersion correction	-0.019101555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.76633	-9.96201	-0.19567
y	-11.08703	10.87608	-0.21094
z	-0.31960	1.03070	0.71110
μ [Debye]			1.94982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19888888	Eh
Final Single Point Energy	-2042.21799043
CPCM Dielectric	-0.01600598	Eh
Nuclear Repulsion	1729.81217986	Eh
Dispersion correction	-0.019101555	Eh

Report data

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