Terbufos_CONF471_octanol

Title:	Terbufos_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391307
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_CONF471_octanol
S	2.440178	-1.877652	0.293786
S	-0.008750	-0.846932	-1.133717
S	-2.580803	1.057168	-1.998618
P	-1.434571	0.536716	-0.542829
O	-2.150235	-0.062413	0.763371
O	-0.524318	1.676126	0.116949
C	3.440733	-0.332021	0.431939
C	4.880279	-0.841379	0.424557
C	3.206412	0.591809	-0.754864
C	3.149983	0.388048	1.741010
C	0.738579	-1.343933	0.476251
C	-3.335121	-0.876798	0.710823
C	-1.001674	3.013712	0.366218
C	-3.064328	-2.287790	0.247724
C	-1.917530	3.101868	1.562104
H	5.117626	-1.384836	-0.492260
H	5.565018	0.007051	0.489514
H	5.085914	-1.497195	1.272536
H	3.883240	1.448199	-0.689177
H	2.188500	0.980452	-0.777403
H	3.394867	0.086441	-1.702698
H	2.142408	0.806339	1.770955
H	3.274267	-0.269510	2.602255
H	3.841323	1.226720	1.856375
H	0.178287	-2.196470	0.857321
H	0.655402	-0.539788	1.204480
H	-3.716361	-0.873553	1.731337
H	-4.079657	-0.391941	0.074947
H	-0.097913	3.599284	0.528970
H	-1.489869	3.395907	-0.533116
H	-3.981229	-2.870154	0.350875
H	-2.764201	-2.330251	-0.799085
H	-2.295118	-2.770848	0.852276
H	-1.460730	2.665930	2.451006
H	-2.116218	4.153705	1.772608
H	-2.877412	2.616363	1.386182

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	1.792648
S1	C7	1.846394
S2	C11	1.843233
S2	P4	2.072823
S3	P4	1.924588
P4	O5	1.605394
P4	O6	1.600663
O5	C12	1.438728
O6	C13	1.441922
C7	C8	1.527021
C7	C9	1.522127
C7	C10	1.522072
C8	H16	1.091894
C8	H18	1.091535
C8	H17	1.092209
C9	H21	1.090551
C9	H20	1.089815
C9	H19	1.093533
C10	H23	1.090675
C10	H24	1.092992
C10	H22	1.091362
C11	H26	1.088065
C11	H25	1.089018
C12	H27	1.089405
C12	H28	1.092593
C12	C14	1.509532
C13	H30	1.092341
C13	H29	1.089113
C13	C15	1.508876
C14	H31	1.091098
C14	H32	1.089811
C14	H33	1.091106
C15	H36	1.089971
C15	H34	1.090346
C15	H35	1.090940

Solvation input


CPCM Dielectric	-0.01749639Eh
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	-2042.19922990	Eh
Nuclear Repulsion	1704.44376834	Eh
Electronic Energy	-3746.64299824	Eh
One Electron Energy	-6203.82191643	Eh
Two Electron Energy	2457.17891820	Eh
Potential Energy	-4079.14313583	Eh
Kinetic Energy	2036.94390594	Eh
Virial Ratio	2.00258000
Dispersion correction	-0.018491068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58489	-11.30851	0.27638
y	4.32025	-3.81657	0.50368
z	15.00748	-12.82788	2.17960
μ [Debye]			5.72935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1992299	Eh
Final Single Point Energy	-2042.21772096
CPCM Dielectric	-0.01749639	Eh
Nuclear Repulsion	1704.44376834	Eh
Dispersion correction	-0.018491068	Eh

Report data

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