Terbufos_CONF183_octanol

Title:	Terbufos_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391497
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_CONF183_octanol
S	2.795995	-0.087187	0.905494
S	-0.179110	-0.004435	1.162219
S	-1.119576	0.925640	-1.978110
P	-1.697373	0.498881	-0.186217
O	-2.680246	-0.744536	0.010007
O	-2.644075	1.578672	0.514045
C	3.038790	-1.212467	-0.538556
C	4.182468	-2.122508	-0.097024
C	1.794104	-2.036645	-0.833309
C	3.446802	-0.404836	-1.763744
C	1.308429	0.830144	0.496082
C	-2.341452	-2.052025	-0.493774
C	-2.524307	2.991651	0.282947
C	-2.274160	-3.043595	0.639338
C	-1.288950	3.590664	0.911212
H	4.442822	-2.802819	-0.910143
H	5.081930	-1.557985	0.157547
H	3.906109	-2.727996	0.767647
H	0.966793	-1.421315	-1.190429
H	1.453334	-2.590865	0.041598
H	2.021554	-2.758147	-1.622350
H	2.663285	0.286334	-2.077984
H	4.354095	0.171872	-1.581799
H	3.637623	-1.076505	-2.603959
H	1.391836	1.813384	0.954507
H	1.197670	0.965279	-0.580022
H	-3.122214	-2.321681	-1.205609
H	-1.396298	-2.026307	-1.042874
H	-2.550740	3.188593	-0.791154
H	-3.424851	3.418427	0.722938
H	-1.461429	-2.812119	1.327602
H	-3.207830	-3.076796	1.200735
H	-2.095088	-4.039045	0.232050
H	-1.337785	4.676381	0.817762
H	-1.216376	3.349649	1.972028
H	-0.374512	3.265967	0.412659

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	1.846750
S1	C11	1.794984
S2	C11	1.831129
S2	P4	2.092063
S3	P4	1.930506
P4	O5	1.597069
P4	O6	1.597673
O5	C12	1.441563
O6	C13	1.436753
C7	C10	1.523098
C7	C8	1.526802
C7	C9	1.521641
C8	H18	1.091167
C8	H17	1.092028
C8	H16	1.091682
C9	H21	1.093108
C9	H19	1.091150
C9	H20	1.090296
C10	H24	1.092480
C10	H22	1.091037
C10	H23	1.090356
C11	H26	1.090197
C11	H25	1.088058
C12	H27	1.090419
C12	H28	1.093384
C12	C14	1.507210
C13	H30	1.089362
C13	H29	1.092327
C13	C15	1.509848
C14	H33	1.090354
C14	H32	1.089958
C14	H31	1.089872
C15	H35	1.090269
C15	H34	1.090825
C15	H36	1.090954

Solvation input


CPCM Dielectric	-0.01661661Eh
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	-2042.19805369	Eh
Nuclear Repulsion	1714.65166679	Eh
Electronic Energy	-3756.84972048	Eh
One Electron Energy	-6224.18769834	Eh
Two Electron Energy	2467.33797786	Eh
Potential Energy	-4079.15767998	Eh
Kinetic Energy	2036.95962629	Eh
Virial Ratio	2.00257169
Dispersion correction	-0.018870786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59644	-12.23191	0.36453
y	-8.41382	8.18065	-0.23317
z	-3.45715	3.32505	-0.13209
μ [Debye]			1.15000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19805369	Eh
Final Single Point Energy	-2042.21692448
CPCM Dielectric	-0.01661661	Eh
Nuclear Repulsion	1714.65166679	Eh
Dispersion correction	-0.018870786	Eh

Report data

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