Terbufos_CONF268_octanol

Title:	Terbufos_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391433
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_CONF268_octanol
S	2.920609	-0.234435	1.186143
S	-0.084550	-0.335800	1.278475
S	-0.931691	0.488824	-1.928715
P	-1.470416	0.416879	-0.073191
O	-2.755877	-0.480589	0.254653
O	-1.840242	1.819873	0.595550
C	3.274918	-1.144151	-0.380702
C	2.133789	-2.076132	-0.761123
C	3.565234	-0.162339	-1.507162
C	4.529049	-1.948884	-0.053155
C	1.400243	0.652155	0.841318
C	-3.148044	-1.613742	-0.545029
C	-2.733164	2.760593	-0.035819
C	-2.281137	-2.823655	-0.303965
C	-2.400651	4.138488	0.471302
H	1.885444	-2.765728	0.045678
H	1.230854	-1.527789	-1.030861
H	2.425431	-2.668826	-1.632413
H	2.688450	0.429064	-1.776053
H	3.866215	-0.707757	-2.405294
H	4.371085	0.523711	-1.244836
H	4.835670	-2.515405	-0.934759
H	5.364698	-1.306410	0.230551
H	4.357413	-2.662149	0.754504
H	1.401624	1.555185	1.449258
H	1.341843	0.953789	-0.205041
H	-4.179266	-1.811116	-0.256327
H	-3.142982	-1.332131	-1.599285
H	-2.622129	2.710311	-1.121492
H	-3.758929	2.483643	0.213475
H	-1.254127	-2.669636	-0.636962
H	-2.267449	-3.107621	0.748371
H	-2.685640	-3.664090	-0.869705
H	-3.085354	4.860031	0.025208
H	-2.505597	4.206089	1.554523
H	-1.385313	4.428632	0.200325

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	1.846110
S1	C11	1.793449
S2	C11	1.836238
S2	P4	2.077053
S3	P4	1.933486
P4	O5	1.601668
P4	O6	1.597616
O5	C12	1.441292
O6	C13	1.442529
C7	C9	1.522219
C7	C10	1.525689
C7	C8	1.521671
C8	H18	1.093384
C8	H17	1.090289
C8	H16	1.090021
C9	H20	1.093029
C9	H19	1.091242
C9	H21	1.090356
C10	H24	1.091109
C10	H23	1.091591
C10	H22	1.091874
C11	H26	1.090532
C11	H25	1.088603
C12	C14	1.507823
C12	H28	1.091231
C12	H27	1.088910
C13	H30	1.091349
C13	H29	1.092494
C13	C15	1.505434
C14	H32	1.090062
C14	H33	1.090878
C14	H31	1.090577
C15	H35	1.090390
C15	H36	1.090194
C15	H34	1.090157

Solvation input


CPCM Dielectric	-0.01507455Eh
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	-2042.19980305	Eh
Nuclear Repulsion	1695.77933024	Eh
Electronic Energy	-3737.97913328	Eh
One Electron Energy	-6186.84135645	Eh
Two Electron Energy	2448.86222316	Eh
Potential Energy	-4079.16243089	Eh
Kinetic Energy	2036.96262784	Eh
Virial Ratio	2.00257107
Dispersion correction	-0.017740291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57933	-8.27355	-0.69422
y	-4.68530	4.65291	-0.03239
z	-7.42525	6.95197	-0.47328
μ [Debye]			2.13721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19980305	Eh
Final Single Point Energy	-2042.21754334
CPCM Dielectric	-0.01507455	Eh
Nuclear Repulsion	1695.77933024	Eh
Dispersion correction	-0.017740291	Eh

Report data

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