Terbufos_CONF182_octanol

Title:	Terbufos_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391498
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_CONF182_octanol
S	2.742485	-0.016829	1.060195
S	-0.245079	0.030848	1.169782
S	-1.036414	0.891005	-2.035248
P	-1.699189	0.468989	-0.271816
O	-2.654871	-0.802606	-0.116519
O	-2.716075	1.530975	0.355520
C	3.076987	-1.162991	-0.348442
C	1.854754	-1.997580	-0.702342
C	3.550493	-0.372273	-1.560371
C	4.198547	-2.059195	0.168539
C	1.264277	0.865868	0.554041
C	-2.248066	-2.101402	-0.595724
C	-2.618807	2.942909	0.100160
C	-2.160650	-3.078220	0.548277
C	-1.443063	3.587883	0.792728
H	1.462834	-2.537952	0.159833
H	1.050382	-1.390364	-1.120359
H	2.131840	-2.732049	-1.463402
H	3.787609	-1.055775	-2.379911
H	4.447079	0.207481	-1.337758
H	2.785042	0.313997	-1.927459
H	5.081526	-1.486342	0.459585
H	3.880590	-2.653815	1.026751
H	4.504010	-2.750270	-0.620106
H	1.312910	1.863649	0.986583
H	1.202376	0.969839	-0.530020
H	-3.003081	-2.410100	-1.319813
H	-1.293798	-2.038772	-1.126295
H	-2.580117	3.115474	-0.977760
H	-3.557431	3.352883	0.471116
H	-1.933605	-4.068347	0.150509
H	-1.370579	-2.810727	1.250981
H	-3.103776	-3.147063	1.092307
H	-1.439812	3.381909	1.863471
H	-0.488593	3.270198	0.369687
H	-1.508549	4.668874	0.661263

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	1.846574
S1	C11	1.794560
S2	C11	1.831543
S2	P4	2.093946
S3	P4	1.930560
P4	O5	1.598249
P4	O6	1.598569
O5	C12	1.442913
O6	C13	1.438133
C7	C9	1.522568
C7	C8	1.521722
C7	C10	1.525892
C8	H16	1.090389
C8	H18	1.093359
C8	H17	1.091084
C9	H19	1.093181
C9	H21	1.091621
C9	H20	1.090659
C10	H22	1.092026
C10	H23	1.091420
C10	H24	1.092178
C11	H26	1.090793
C11	H25	1.088588
C12	H27	1.090709
C12	H28	1.093643
C12	C14	1.506836
C13	H30	1.089359
C13	H29	1.092331
C13	C15	1.509310
C14	H31	1.090926
C14	H33	1.090960
C14	H32	1.090668
C15	H34	1.090379
C15	H36	1.090923
C15	H35	1.091284

Solvation input


CPCM Dielectric	-0.01661150Eh
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	-2042.19784149	Eh
Nuclear Repulsion	1715.30779208	Eh
Electronic Energy	-3757.50563357	Eh
One Electron Energy	-6225.49611447	Eh
Two Electron Energy	2467.99048090	Eh
Potential Energy	-4079.14473218	Eh
Kinetic Energy	2036.94689069	Eh
Virial Ratio	2.00257785
Dispersion correction	-0.018918157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00390	-12.61663	0.38727
y	-8.31381	8.07650	-0.23730
z	-2.81359	2.68260	-0.13099
μ [Debye]			1.20153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19784149	Eh
Final Single Point Energy	-2042.21675964
CPCM Dielectric	-0.0166115	Eh
Nuclear Repulsion	1715.30779208	Eh
Dispersion correction	-0.018918157	Eh

Report data

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