Terbufos_CONF131_octanol

Title:	Terbufos_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391531
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_CONF131_octanol
S	3.150669	-0.246921	0.991746
S	0.194767	0.021318	1.372627
S	-0.831692	0.765281	-1.796609
P	-1.309054	0.625032	0.070585
O	-2.454621	-0.429723	0.448574
O	-1.873856	1.953859	0.750325
C	3.260244	-1.420497	-0.429979
C	1.961453	-2.186097	-0.636314
C	3.646092	-0.670431	-1.697658
C	4.376168	-2.376886	-0.021054
C	1.701586	0.743623	0.618922
C	-2.411799	-1.784636	-0.043772
C	-2.696416	2.901252	0.038142
C	-3.373725	-1.969358	-1.190031
C	-4.084124	2.380331	-0.244809
H	2.108547	-2.943082	-1.411204
H	1.639358	-2.694222	0.272473
H	1.149948	-1.538540	-0.971221
H	2.877707	0.041866	-2.003055
H	3.773563	-1.375770	-2.522918
H	4.582405	-0.125921	-1.573507
H	4.547344	-3.099849	-0.821315
H	5.318716	-1.855178	0.156412
H	4.121300	-2.935195	0.881090
H	1.856530	1.736256	1.038251
H	1.551736	0.852104	-0.455953
H	-1.394647	-2.055260	-0.339986
H	-2.682048	-2.415057	0.803265
H	-2.735271	3.772622	0.690177
H	-2.190801	3.195601	-0.884048
H	-4.394991	-1.720576	-0.899616
H	-3.094611	-1.359147	-2.048750
H	-3.360553	-3.014465	-1.502223
H	-4.080217	1.564320	-0.968357
H	-4.580051	2.040536	0.664547
H	-4.682161	3.188629	-0.667848

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	1.846778
S1	C11	1.794440
S2	C11	1.833112
S2	P4	2.078764
S3	P4	1.932345
P4	O5	1.602407
P4	O6	1.595879
O5	C12	1.442230
O6	C13	1.442693
C7	C9	1.522658
C7	C10	1.525512
C7	C8	1.521702
C8	H16	1.093214
C8	H18	1.090886
C8	H17	1.089876
C9	H20	1.093072
C9	H19	1.091352
C9	H21	1.090223
C10	H24	1.091114
C10	H23	1.091820
C10	H22	1.091968
C11	H26	1.090678
C11	H25	1.088653
C12	H27	1.093425
C12	H28	1.089925
C12	C14	1.507758
C13	H29	1.089011
C13	H30	1.092118
C13	C15	1.509024
C14	H33	1.090819
C14	H31	1.090513
C14	H32	1.089798
C15	H34	1.090601
C15	H36	1.090851
C15	H35	1.090107

Solvation input


CPCM Dielectric	-0.01510388Eh
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	-2042.19911870	Eh
Nuclear Repulsion	1698.57274215	Eh
Electronic Energy	-3740.77186085	Eh
One Electron Energy	-6192.33900311	Eh
Two Electron Energy	2451.56714226	Eh
Potential Energy	-4079.16262520	Eh
Kinetic Energy	2036.96350650	Eh
Virial Ratio	2.00257030
Dispersion correction	-0.018089098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36318	-1.93298	-0.56980
y	-10.47051	10.05086	-0.41965
z	-10.78179	10.26954	-0.51225
μ [Debye]			2.22051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1991187	Eh
Final Single Point Energy	-2042.2172078
CPCM Dielectric	-0.01510388	Eh
Nuclear Repulsion	1698.57274215	Eh
Dispersion correction	-0.018089098	Eh

Report data

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