Terbufos_CONF61_octanol

Title:	Terbufos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391231
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_CONF61_octanol
S	2.701246	-1.789029	-0.016677
S	-0.238089	-1.320216	0.768619
S	-1.384438	0.411244	-1.961383
P	-1.291785	0.288228	-0.036966
O	-2.689327	0.166936	0.736835
O	-0.626252	1.534324	0.713533
C	3.278013	-0.036849	0.075715
C	2.780058	0.780052	-1.106245
C	2.855143	0.594313	1.395345
C	4.799068	-0.155838	0.019658
C	0.988511	-1.730431	-0.538135
C	-3.847516	-0.468156	0.161198
C	-0.792144	2.887377	0.242405
C	-3.734146	-1.971463	0.094111
C	-2.202386	3.404014	0.396221
H	3.030350	0.312226	-2.059428
H	1.702354	0.944677	-1.079876
H	3.249382	1.766785	-1.086554
H	3.245832	1.613371	1.462282
H	3.241135	0.032009	2.246363
H	1.772383	0.648296	1.493675
H	5.138431	-0.575096	-0.928309
H	5.245235	0.835227	0.126760
H	5.191679	-0.777906	0.826668
H	0.831140	-1.079575	-1.397963
H	0.751332	-2.742399	-0.865478
H	-4.671686	-0.172625	0.808943
H	-4.032659	-0.046422	-0.828698
H	-0.097896	3.471115	0.845018
H	-0.465794	2.948420	-0.797967
H	-4.686663	-2.375912	-0.251249
H	-2.966102	-2.298053	-0.606786
H	-3.521918	-2.405942	1.070842
H	-2.904896	2.895915	-0.265235
H	-2.557341	3.312074	1.422733
H	-2.215941	4.462255	0.132054

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	1.846979
S1	C11	1.791316
S2	P4	2.084786
S2	C11	1.838595
S3	P4	1.930569
P4	O6	1.599668
P4	O5	1.602062
O5	C12	1.440868
O6	C13	1.442302
C7	C10	1.526732
C7	C8	1.520630
C7	C9	1.522698
C8	H16	1.090901
C8	H17	1.090524
C8	H18	1.092838
C9	H20	1.090599
C9	H19	1.093434
C9	H21	1.088555
C10	H24	1.091960
C10	H22	1.090681
C10	H23	1.092129
C11	H25	1.089809
C11	H26	1.089719
C12	H27	1.089114
C12	C14	1.509068
C12	H28	1.091802
C13	H29	1.088978
C13	C15	1.509754
C13	H30	1.092064
C14	H32	1.089867
C14	H31	1.090936
C14	H33	1.089870
C15	H35	1.090033
C15	H36	1.090799
C15	H34	1.090509

Solvation input


CPCM Dielectric	-0.01458569Eh
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	-2042.19643757	Eh
Nuclear Repulsion	1723.52204411	Eh
Electronic Energy	-3765.71848168	Eh
One Electron Energy	-6242.27287740	Eh
Two Electron Energy	2476.55439572	Eh
Potential Energy	-4079.15322230	Eh
Kinetic Energy	2036.95678473	Eh
Virial Ratio	2.00257229
Dispersion correction	-0.019159655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26085	-6.75124	-0.49039
y	9.93704	-8.94948	0.98755
z	0.83183	-0.71181	0.12001
μ [Debye]			2.81916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19643757	Eh
Final Single Point Energy	-2042.21559723
CPCM Dielectric	-0.01458569	Eh
Nuclear Repulsion	1723.52204411	Eh
Dispersion correction	-0.019159655	Eh

Report data

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