Terbufos_CONF226_octanol

Title:	Terbufos_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391472
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_CONF226_octanol
S	2.063014	-0.017723	-0.955813
S	-0.028715	-1.473733	0.806687
S	-1.648437	0.005520	-1.798193
P	-1.361633	-0.039131	0.108959
O	-2.642307	-0.359905	1.018543
O	-0.846069	1.303752	0.797074
C	3.509591	-0.012083	0.186914
C	4.170383	1.339513	-0.074101
C	3.074913	-0.106426	1.641714
C	4.469326	-1.139296	-0.167205
C	1.176406	-1.528996	-0.569843
C	-3.556219	-1.420438	0.678803
C	-1.318776	2.601246	0.372355
C	-4.851258	-0.848671	0.160664
C	-0.272009	3.301747	-0.455979
H	3.512671	2.169848	0.188020
H	5.072838	1.427229	0.534218
H	4.466277	1.456465	-1.118465
H	2.340244	0.658143	1.895331
H	3.944274	0.031501	2.290098
H	2.645889	-1.079581	1.881648
H	5.347284	-1.099832	0.482759
H	4.017696	-2.123667	-0.033170
H	4.812552	-1.063538	-1.199318
H	0.641147	-1.824971	-1.471307
H	1.855980	-2.343609	-0.317299
H	-3.110305	-2.097700	-0.053797
H	-3.713659	-1.989065	1.595468
H	-2.256730	2.511153	-0.179699
H	-1.530205	3.151785	1.288953
H	-5.310166	-0.177895	0.887829
H	-4.699735	-0.303042	-0.770634
H	-5.553022	-1.660373	-0.034030
H	0.669944	3.393340	0.085591
H	-0.084819	2.775763	-1.391286
H	-0.619364	4.307563	-0.696155

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	1.843486
S1	C11	1.794155
S2	P4	2.078840
S2	C11	1.830357
S3	P4	1.929114
P4	O6	1.594567
P4	O5	1.603236
O5	C12	1.440621
O6	C13	1.444759
C7	C8	1.526953
C7	C9	1.521279
C7	C10	1.522203
C8	H16	1.091214
C8	H18	1.091754
C8	H17	1.091866
C9	H21	1.090257
C9	H20	1.093259
C9	H19	1.090241
C10	H23	1.091293
C10	H24	1.090321
C10	H22	1.093079
C11	H25	1.089376
C11	H26	1.090502
C12	H28	1.090137
C12	H27	1.092806
C12	C14	1.507485
C13	H29	1.092080
C13	H30	1.089930
C13	C15	1.507501
C14	H32	1.089948
C14	H33	1.090522
C14	H31	1.090553
C15	H35	1.089265
C15	H36	1.090874
C15	H34	1.090396

Solvation input


CPCM Dielectric	-0.01702405Eh
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	-2042.19890296	Eh
Nuclear Repulsion	1722.73524129	Eh
Electronic Energy	-3764.93414425	Eh
One Electron Energy	-6241.32896936	Eh
Two Electron Energy	2476.39482511	Eh
Potential Energy	-4079.16783853	Eh
Kinetic Energy	2036.96893557	Eh
Virial Ratio	2.00256752
Dispersion correction	-0.017800721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58387	-12.13447	0.44941
y	5.91887	-6.16112	-0.24225
z	3.92460	-2.94955	0.97506
μ [Debye]			2.79758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19890296	Eh
Final Single Point Energy	-2042.21670368
CPCM Dielectric	-0.01702405	Eh
Nuclear Repulsion	1722.73524129	Eh
Dispersion correction	-0.017800721	Eh

Report data

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