Terbufos_CONF315_octanol

Title:	Terbufos_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391396
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_CONF315_octanol
S	2.065157	-0.426349	1.214449
S	0.375753	0.156425	-1.323491
S	-2.911243	0.009231	-1.558735
P	-1.449191	0.577712	-0.437801
O	-1.432954	-0.021964	1.047186
O	-1.306530	2.139998	-0.133336
C	3.451204	-1.396128	0.473741
C	4.673634	-0.512469	0.272816
C	3.743863	-2.466810	1.521635
C	3.037842	-2.047453	-0.837639
C	1.599210	0.730381	-0.076345
C	-2.015177	-1.293895	1.386347
C	-2.416697	2.897912	0.400038
C	-1.248031	-2.470899	0.834990
C	-3.088367	3.693979	-0.690183
H	5.011632	-0.075027	1.212574
H	5.495533	-1.104951	-0.137611
H	4.485712	0.300886	-0.430084
H	2.887919	-3.125273	1.678433
H	4.019627	-2.031489	2.484066
H	4.581344	-3.084346	1.190102
H	2.856577	-1.314171	-1.624800
H	3.842343	-2.697953	-1.190428
H	2.140116	-2.655288	-0.725053
H	1.221676	1.632789	0.401715
H	2.469767	1.036741	-0.656886
H	-2.018292	-1.311708	2.475565
H	-3.053600	-1.313464	1.049077
H	-3.131209	2.241381	0.902125
H	-1.987849	3.552498	1.158453
H	-1.688968	-3.388969	1.226115
H	-1.299087	-2.519690	-0.253080
H	-0.200252	-2.440343	1.132477
H	-3.856354	4.330526	-0.248659
H	-2.378205	4.339230	-1.208235
H	-3.568539	3.044894	-1.421942

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	1.794792
S1	C7	1.846685
S2	C11	1.838925
S2	P4	2.071799
S3	P4	1.928020
P4	O6	1.598058
P4	O5	1.601581
O5	C12	1.439383
O6	C13	1.446165
C7	C10	1.521450
C7	C9	1.526464
C7	C8	1.521696
C8	H16	1.090295
C8	H18	1.091297
C8	H17	1.093162
C9	H21	1.092080
C9	H20	1.091707
C9	H19	1.091237
C10	H22	1.090955
C10	H24	1.089978
C10	H23	1.093084
C11	H26	1.090300
C11	H25	1.088767
C12	H28	1.091996
C12	H27	1.089368
C12	C14	1.509253
C13	H30	1.089765
C13	H29	1.092544
C13	C15	1.507795
C14	H32	1.090359
C14	H31	1.090989
C14	H33	1.089621
C15	H35	1.090439
C15	H34	1.090844
C15	H36	1.089655

Solvation input


CPCM Dielectric	-0.01769174Eh
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	-2042.19882683	Eh
Nuclear Repulsion	1704.60527911	Eh
Electronic Energy	-3746.80410594	Eh
One Electron Energy	-6204.56681315	Eh
Two Electron Energy	2457.76270721	Eh
Potential Energy	-4079.14308978	Eh
Kinetic Energy	2036.94426294	Eh
Virial Ratio	2.00257963
Dispersion correction	-0.018154853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.78785	-14.46216	1.32569
y	-6.80810	6.95658	0.14848
z	7.41540	-6.15121	1.26419
μ [Debye]			4.67143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19882683	Eh
Final Single Point Energy	-2042.21698169
CPCM Dielectric	-0.01769174	Eh
Nuclear Repulsion	1704.60527911	Eh
Dispersion correction	-0.018154853	Eh

Report data

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