Terbufos_CONF21_octanol

Title:	Terbufos_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391484
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_CONF21_octanol
S	2.119657	0.451896	-0.810468
S	-0.051102	-1.509944	0.216248
S	-1.901419	0.576140	-1.764427
P	-1.444919	0.022225	0.027071
O	-2.651887	-0.547791	0.915044
O	-0.854712	1.143307	0.998536
C	3.549490	-0.096199	0.219132
C	3.099789	-0.836719	1.469932
C	4.487759	-0.961205	-0.610684
C	4.239627	1.208829	0.605740
C	1.158998	-1.038874	-1.075645
C	-3.802291	-1.213828	0.366342
C	-1.432498	2.467106	1.046674
C	-3.518989	-2.643285	-0.024430
C	-0.529267	3.463013	0.365401
H	3.968312	-1.033896	2.103863
H	2.382376	-0.257470	2.050970
H	2.648589	-1.802206	1.239479
H	4.845184	-0.430318	-1.493494
H	4.008851	-1.884248	-0.942290
H	5.358314	-1.247902	-0.014789
H	4.548455	1.784073	-0.269218
H	3.594813	1.840667	1.218620
H	5.138007	0.988164	1.186156
H	0.617325	-0.914243	-2.013286
H	1.799368	-1.914279	-1.192919
H	-4.550490	-1.171389	1.157210
H	-4.181882	-0.643394	-0.483836
H	-2.427878	2.475737	0.597138
H	-1.549949	2.700904	2.104791
H	-3.109543	-3.215845	0.808184
H	-4.454224	-3.116967	-0.325800
H	-2.829687	-2.710399	-0.866291
H	-0.947957	4.463919	0.477874
H	0.467506	3.466212	0.807237
H	-0.437686	3.253183	-0.699893

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	1.845239
S1	C11	1.793204
S2	P4	2.079917
S2	C11	1.831730
S3	P4	1.929943
P4	O6	1.596532
P4	O5	1.603180
O5	C12	1.438092
O6	C13	1.445198
C7	C8	1.521546
C7	C10	1.526058
C7	C9	1.522228
C8	H17	1.089870
C8	H16	1.093197
C8	H18	1.090346
C9	H21	1.093230
C9	H20	1.091478
C9	H19	1.090389
C10	H23	1.091158
C10	H24	1.092091
C10	H22	1.091711
C11	H26	1.090945
C11	H25	1.090006
C12	H27	1.089530
C12	C14	1.508745
C12	H28	1.091919
C13	H29	1.092217
C13	H30	1.089985
C13	C15	1.507246
C14	H33	1.090125
C14	H32	1.090808
C14	H31	1.090283
C15	H35	1.090314
C15	H36	1.089618
C15	H34	1.090763

Solvation input


CPCM Dielectric	-0.01718884Eh
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	-2042.19891565	Eh
Nuclear Repulsion	1717.47479667	Eh
Electronic Energy	-3759.67371232	Eh
One Electron Energy	-6230.82808338	Eh
Two Electron Energy	2471.15437107	Eh
Potential Energy	-4079.15787726	Eh
Kinetic Energy	2036.95896162	Eh
Virial Ratio	2.00257244
Dispersion correction	-0.017626241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.77136	-14.39473	0.37664
y	0.62080	-1.14645	-0.52565
z	5.85452	-4.93818	0.91634
μ [Debye]			2.85072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19891565	Eh
Final Single Point Energy	-2042.21654189
CPCM Dielectric	-0.01718884	Eh
Nuclear Repulsion	1717.47479667	Eh
Dispersion correction	-0.017626241	Eh

Report data

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