Terbufos_CONF19_octanol

Title:	Terbufos_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391492
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_CONF19_octanol
S	2.045072	0.078916	-0.927501
S	-0.099945	-1.507691	0.674268
S	-1.700817	0.296346	-1.754027
P	-1.402724	0.023284	0.132954
O	-2.701691	-0.338093	1.003354
O	-0.813555	1.258879	0.954901
C	3.511268	-0.124308	0.172408
C	4.426086	-1.217435	-0.362856
C	4.209676	1.230352	0.094053
C	3.100416	-0.417238	1.607677
C	1.103016	-1.431842	-0.705790
C	-3.864808	-0.984311	0.454340
C	-1.337493	2.592758	0.774400
C	-3.649401	-2.449978	0.168466
C	-0.350204	3.443476	0.017795
H	4.777265	-0.988159	-1.369543
H	5.301672	-1.320356	0.283334
H	3.933685	-2.191096	-0.391138
H	3.580886	2.034198	0.480694
H	4.497073	1.483840	-0.928170
H	5.122112	1.205203	0.693623
H	2.644421	-1.401983	1.713096
H	3.984923	-0.402603	2.249907
H	2.395596	0.323275	1.986000
H	0.553302	-1.603354	-1.630451
H	1.753463	-2.294813	-0.556693
H	-4.637285	-0.848538	1.210283
H	-4.181894	-0.454508	-0.445924
H	-2.302451	2.569462	0.262760
H	-1.508450	2.983488	1.777431
H	-3.311895	-2.990380	1.052982
H	-4.597384	-2.887514	-0.147614
H	-2.929859	-2.610193	-0.634728
H	-0.713647	4.471100	-0.019215
H	0.625002	3.450881	0.505955
H	-0.223847	3.092697	-1.006066

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	1.844134
S1	C11	1.794161
S2	P4	2.081859
S2	C11	1.832329
S3	P4	1.929798
P4	O6	1.596688
P4	O5	1.604838
O5	C12	1.439394
O6	C13	1.444412
C7	C9	1.526112
C7	C8	1.522605
C7	C10	1.521382
C8	H17	1.093071
C8	H18	1.091455
C8	H16	1.090556
C9	H19	1.091346
C9	H20	1.091693
C9	H21	1.092088
C10	H23	1.093173
C10	H22	1.090306
C10	H24	1.090073
C11	H25	1.089312
C11	H26	1.090885
C12	H27	1.089314
C12	C14	1.508742
C12	H28	1.091655
C13	H29	1.092457
C13	H30	1.089939
C13	C15	1.506954
C14	H33	1.090197
C14	H32	1.090879
C14	H31	1.090098
C15	H36	1.089635
C15	H34	1.090629
C15	H35	1.090588

Solvation input


CPCM Dielectric	-0.01738314Eh
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	-2042.19869176	Eh
Nuclear Repulsion	1724.47280877	Eh
Electronic Energy	-3766.67150053	Eh
One Electron Energy	-6244.88335466	Eh
Two Electron Energy	2478.21185413	Eh
Potential Energy	-4079.15375627	Eh
Kinetic Energy	2036.95506451	Eh
Virial Ratio	2.00257425
Dispersion correction	-0.017828769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46655	-14.17939	0.28715
y	2.29464	-2.58957	-0.29493
z	4.55225	-3.60996	0.94229
μ [Debye]			2.61368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19869176	Eh
Final Single Point Energy	-2042.21652053
CPCM Dielectric	-0.01738314	Eh
Nuclear Repulsion	1724.47280877	Eh
Dispersion correction	-0.017828769	Eh

Report data

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