Terbufos_CONF180_octanol

Title:	Terbufos_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391500
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_CONF180_octanol
S	2.737532	-0.019438	1.062503
S	-0.249964	0.027623	1.170283
S	-1.024117	0.886843	-2.031951
P	-1.700426	0.467250	-0.273454
O	-2.657595	-0.803670	-0.121601
O	-2.718786	1.529941	0.349893
C	3.075871	-1.162074	-0.347992
C	1.855818	-1.999930	-0.701338
C	3.544913	-0.367114	-1.559055
C	4.200767	-2.056562	0.164957
C	1.259964	0.863955	0.556209
C	-2.246222	-2.103467	-0.593602
C	-2.616113	2.941849	0.096771
C	-2.167539	-3.077495	0.553437
C	-1.435376	3.582161	0.785271
H	2.132168	-2.730036	-1.466483
H	1.469049	-2.545018	0.159807
H	1.047927	-1.393851	-1.113217
H	4.439439	0.215454	-1.336142
H	2.776694	0.317170	-1.923571
H	3.783166	-1.048167	-2.380190
H	5.081270	-1.481060	0.457935
H	3.884918	-2.654766	1.021091
H	4.508493	-2.743906	-0.625778
H	1.307560	1.861056	0.990071
H	1.200124	0.968239	-0.527847
H	-2.994488	-2.415624	-1.322721
H	-1.288426	-2.042642	-1.117436
H	-2.580954	3.116210	-0.980792
H	-3.551350	3.355294	0.471731
H	-1.934349	-4.068584	0.162160
H	-1.385131	-2.804811	1.261990
H	-3.114871	-3.146043	1.089272
H	-0.484130	3.262067	0.357417
H	-1.497526	4.663579	0.656229
H	-1.428043	3.373668	1.855293

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	1.846507
S1	C11	1.794415
S2	C11	1.832054
S2	P4	2.093201
S3	P4	1.930224
P4	O5	1.598271
P4	O6	1.598415
O5	C12	1.442735
O6	C13	1.438088
C7	C9	1.522707
C7	C8	1.521639
C7	C10	1.525980
C8	H17	1.090083
C8	H16	1.093102
C8	H18	1.090717
C9	H21	1.093097
C9	H20	1.091456
C9	H19	1.090529
C10	H22	1.091936
C10	H23	1.091134
C10	H24	1.091970
C11	H26	1.090703
C11	H25	1.088445
C12	H27	1.090394
C12	H28	1.093378
C12	C14	1.506858
C13	H30	1.089128
C13	H29	1.092145
C13	C15	1.509361
C14	H31	1.090749
C14	H33	1.090530
C14	H32	1.090214
C15	H36	1.090170
C15	H35	1.090862
C15	H34	1.091049

Solvation input


CPCM Dielectric	-0.01657947Eh
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	-2042.19784689	Eh
Nuclear Repulsion	1716.01215434	Eh
Electronic Energy	-3758.21000123	Eh
One Electron Energy	-6226.90320527	Eh
Two Electron Energy	2468.69320404	Eh
Potential Energy	-4079.15352763	Eh
Kinetic Energy	2036.95568074	Eh
Virial Ratio	2.00257353
Dispersion correction	-0.018931687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01383	-12.63197	0.38186
y	-8.28653	8.05532	-0.23121
z	-2.80936	2.67973	-0.12963
μ [Debye]			1.18154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19784689	Eh
Final Single Point Energy	-2042.21677858
CPCM Dielectric	-0.01657947	Eh
Nuclear Repulsion	1716.01215434	Eh
Dispersion correction	-0.018931687	Eh

Report data

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