Terbufos_CONF320_octanol

Title:	Terbufos_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391390
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_CONF320_octanol
S	2.058879	-0.264818	1.133571
S	0.297141	0.088174	-1.401920
S	-2.990367	-0.116644	-1.515953
P	-1.499789	0.488646	-0.453750
O	-1.427162	-0.086098	1.040108
O	-1.372527	2.057291	-0.174663
C	3.408091	-1.316342	0.444097
C	4.602770	-0.463004	0.041833
C	3.786464	-2.228302	1.607748
C	2.918863	-2.147254	-0.733572
C	1.552648	0.765500	-0.242810
C	-1.972851	-1.363117	1.417125
C	-2.484183	2.806669	0.367121
C	-1.169176	-2.531784	0.902303
C	-3.015487	3.755632	-0.675769
H	4.974016	0.128876	0.878737
H	5.416859	-1.105180	-0.303968
H	4.368643	0.218375	-0.777496
H	2.950928	-2.855557	1.922525
H	4.132397	-1.662211	2.474458
H	4.599050	-2.890327	1.301564
H	2.667766	-1.532044	-1.598372
H	3.709605	-2.832493	-1.049573
H	2.042227	-2.741755	-0.475723
H	1.187284	1.708390	0.159781
H	2.402759	1.016979	-0.876752
H	-1.977426	-1.348547	2.506429
H	-3.009608	-1.424272	1.079834
H	-3.272495	2.137969	0.720291
H	-2.097119	3.342858	1.233327
H	-1.585022	-3.450968	1.317549
H	-1.211940	-2.613140	-0.184107
H	-0.125069	-2.462560	1.205281
H	-3.425045	3.217107	-1.530309
H	-3.814909	4.358420	-0.243281
H	-2.239747	4.434641	-1.030618

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	1.844302
S1	C11	1.792275
S2	C11	1.838098
S2	P4	2.070836
S3	P4	1.927816
P4	O6	1.598353
P4	O5	1.602254
O5	C12	1.438991
O6	C13	1.445986
C7	C8	1.522255
C7	C10	1.522059
C7	C9	1.526080
C8	H16	1.090208
C8	H18	1.091051
C8	H17	1.093028
C9	H21	1.091935
C9	H20	1.091474
C9	H19	1.091171
C10	H23	1.093015
C10	H22	1.090602
C10	H24	1.090141
C11	H26	1.089868
C11	H25	1.088399
C12	H28	1.091957
C12	H27	1.089411
C12	C14	1.508880
C13	H30	1.089784
C13	H29	1.092394
C13	C15	1.506796
C14	H32	1.090291
C14	H31	1.090989
C14	H33	1.089379
C15	H36	1.090295
C15	H35	1.090630
C15	H34	1.089947

Solvation input


CPCM Dielectric	-0.01770620Eh
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	-2042.19918743	Eh
Nuclear Repulsion	1706.47037088	Eh
Electronic Energy	-3748.66955831	Eh
One Electron Energy	-6208.28961625	Eh
Two Electron Energy	2459.62005794	Eh
Potential Energy	-4079.15352103	Eh
Kinetic Energy	2036.95433360	Eh
Virial Ratio	2.00257485
Dispersion correction	-0.018248921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.31012	-14.94570	1.36442
y	-6.24247	6.39561	0.15314
z	7.63236	-6.42215	1.21021
μ [Debye]			4.65205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19918743	Eh
Final Single Point Energy	-2042.21743635
CPCM Dielectric	-0.0177062	Eh
Nuclear Repulsion	1706.47037088	Eh
Dispersion correction	-0.018248921	Eh

Report data

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