Terbufos_CONF83_octanol

Title:	Terbufos_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391191
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_CONF83_octanol
S	2.982681	0.043350	0.791826
S	0.008741	0.189138	1.098392
S	-1.075654	-0.050360	-2.121548
P	-1.485769	0.514161	-0.325212
O	-2.725998	-0.178529	0.411489
O	-1.851530	2.066138	-0.295208
C	3.181570	-1.401806	-0.342287
C	4.360263	-2.169990	0.246968
C	1.937589	-2.277380	-0.357432
C	3.517879	-0.919051	-1.746281
C	1.478583	0.835099	0.214752
C	-3.161929	-1.526697	0.145858
C	-2.243393	2.779635	0.896008
C	-2.346303	-2.554217	0.888837
C	-3.733529	3.008278	0.920233
H	4.145645	-2.531842	1.253546
H	4.577757	-3.038596	-0.377696
H	5.265576	-1.561509	0.288149
H	1.659696	-2.604589	0.644365
H	2.132862	-3.168305	-0.960067
H	1.080902	-1.769711	-0.802526
H	2.710107	-0.331303	-2.185403
H	4.423247	-0.311878	-1.757185
H	3.680333	-1.777469	-2.403364
H	1.566939	1.902504	0.410976
H	1.345577	0.700412	-0.859606
H	-4.201468	-1.550850	0.466833
H	-3.139105	-1.709001	-0.929574
H	-1.909400	2.251860	1.792300
H	-1.706301	3.726974	0.859814
H	-2.342031	-2.364490	1.961844
H	-2.787766	-3.538161	0.726185
H	-1.315507	-2.594451	0.537748
H	-3.984988	3.619795	1.787640
H	-4.070058	3.540403	0.030276
H	-4.289411	2.074865	0.998738

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	1.847768
S1	C11	1.795046
S2	C11	1.832627
S2	P4	2.089461
S3	P4	1.927097
P4	O6	1.594777
P4	O5	1.600224
O5	C12	1.441580
O6	C13	1.442786
C7	C10	1.522286
C7	C9	1.521298
C7	C8	1.525334
C8	H18	1.091575
C8	H16	1.090962
C8	H17	1.091781
C9	H19	1.089903
C9	H21	1.090756
C9	H20	1.093182
C10	H23	1.090169
C10	H22	1.091225
C10	H24	1.093175
C11	H25	1.088882
C11	H26	1.090906
C12	H27	1.088232
C12	H28	1.091013
C12	C14	1.507667
C13	C15	1.507770
C13	H30	1.089600
C13	H29	1.092445
C14	H31	1.089660
C14	H32	1.090638
C14	H33	1.089689
C15	H34	1.090678
C15	H36	1.089233
C15	H35	1.090152

Solvation input


CPCM Dielectric	-0.01638008Eh
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	-2042.19898360	Eh
Nuclear Repulsion	1701.69169209	Eh
Electronic Energy	-3743.89067570	Eh
One Electron Energy	-6198.51416963	Eh
Two Electron Energy	2454.62349393	Eh
Potential Energy	-4079.16298722	Eh
Kinetic Energy	2036.96400362	Eh
Virial Ratio	2.00256999
Dispersion correction	-0.018154643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10970	-5.62983	-0.52013
y	-10.14498	9.86436	-0.28062
z	1.93247	-0.95621	0.97626
μ [Debye]			2.90074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1989836	Eh
Final Single Point Energy	-2042.21713825
CPCM Dielectric	-0.01638008	Eh
Nuclear Repulsion	1701.69169209	Eh
Dispersion correction	-0.018154643	Eh

Report data

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