Terbufos_CONF147_octanol

Title:	Terbufos_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391522
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_CONF147_octanol
S	1.821594	-1.279739	-0.959686
S	0.955523	1.514994	0.099936
S	-1.539335	0.354021	-1.896664
P	-0.996041	0.822081	-0.105917
O	-1.101055	-0.317354	1.005414
O	-1.796826	2.013358	0.608194
C	3.009086	-1.646490	0.404115
C	4.316619	-0.891930	0.221922
C	2.394556	-1.345282	1.764966
C	3.247388	-3.148865	0.267589
C	1.820061	0.501537	-1.153384
C	-2.204286	-1.245602	1.064200
C	-2.136248	3.219276	-0.105609
C	-1.684523	-2.592509	1.494973
C	-3.600132	3.224616	-0.465274
H	4.200749	0.183265	0.365207
H	5.039596	-1.232874	0.967022
H	4.750420	-1.062073	-0.764390
H	2.179746	-0.285426	1.892846
H	3.090737	-1.639870	2.554882
H	1.467203	-1.898291	1.916331
H	2.318898	-3.717685	0.352278
H	3.715574	-3.402600	-0.684688
H	3.910324	-3.487748	1.066533
H	2.830202	0.908940	-1.196784
H	1.355951	0.696176	-2.120336
H	-2.934665	-0.855815	1.775117
H	-2.687903	-1.316202	0.087652
H	-1.890693	4.043218	0.564202
H	-1.516107	3.327325	-0.998914
H	-0.981051	-2.999003	0.768055
H	-1.197643	-2.547018	2.469563
H	-2.521150	-3.287710	1.574838
H	-3.849576	4.171342	-0.946163
H	-3.843229	2.420480	-1.159823
H	-4.229260	3.124007	0.419639

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	C11	1.791777
S1	C7	1.845155
S2	C11	1.829025
S2	P4	2.081131
S3	P4	1.928995
P4	O6	1.603232
P4	O5	1.595117
O5	C12	1.442990
O6	C13	1.441860
C7	C10	1.527271
C7	C9	1.523249
C7	C8	1.520591
C8	H16	1.090872
C8	H17	1.092755
C8	H18	1.090845
C9	H20	1.093351
C9	H21	1.090282
C9	H19	1.088940
C10	H24	1.092079
C10	H23	1.091060
C10	H22	1.092164
C11	H25	1.090067
C11	H26	1.090082
C12	C14	1.506611
C12	H27	1.091233
C12	H28	1.092024
C13	H29	1.089874
C13	C15	1.507430
C13	H30	1.092814
C14	H32	1.090389
C14	H33	1.090701
C14	H31	1.090193
C15	H34	1.090764
C15	H35	1.090013
C15	H36	1.090411

Solvation input


CPCM Dielectric	-0.01645621Eh
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	-2042.19907402	Eh
Nuclear Repulsion	1724.08180152	Eh
Electronic Energy	-3766.28087554	Eh
One Electron Energy	-6243.98278442	Eh
Two Electron Energy	2477.70190888	Eh
Potential Energy	-4079.16344724	Eh
Kinetic Energy	2036.96437322	Eh
Virial Ratio	2.00256985
Dispersion correction	-0.018020390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25544	-6.76230	0.49314
y	-10.03863	10.32169	0.28306
z	9.51967	-8.52854	0.99113
μ [Debye]			2.90439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19907402	Eh
Final Single Point Energy	-2042.21709441
CPCM Dielectric	-0.01645621	Eh
Nuclear Repulsion	1724.08180152	Eh
Dispersion correction	-0.018020390	Eh

Report data

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