Terbufos_CONF75_octanol

Title:	Terbufos_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391196
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_CONF75_octanol
S	1.895967	-0.961339	-0.873211
S	0.347959	0.912831	1.039319
S	-1.430673	0.255926	-1.779670
P	-1.514901	0.680192	0.098005
O	-2.331922	-0.320414	1.037466
O	-2.318426	1.995270	0.531223
C	3.337467	-1.450090	0.167433
C	4.572445	-0.653072	-0.231524
C	3.041701	-1.280166	1.650240
C	3.540695	-2.927180	-0.157904
C	1.528563	0.712234	-0.343655
C	-2.403794	-1.737916	0.791448
C	-1.913741	3.299757	0.075252
C	-1.144860	-2.469329	1.187381
C	-2.715927	3.738461	-1.124576
H	4.450886	0.416816	-0.053422
H	5.433393	-0.979093	0.358150
H	4.815578	-0.793799	-1.285171
H	2.140413	-1.816173	1.948945
H	2.924510	-0.232974	1.933435
H	3.876502	-1.675529	2.235062
H	3.728713	-3.089549	-1.221136
H	4.406701	-3.305406	0.389612
H	2.677247	-3.529036	0.130424
H	2.431997	1.227592	-0.015276
H	1.148557	1.258715	-1.204708
H	-3.252104	-2.076010	1.385272
H	-2.643531	-1.911737	-0.259885
H	-2.078469	3.966995	0.921136
H	-0.842023	3.315713	-0.143217
H	-1.315397	-3.541272	1.074674
H	-0.295953	-2.201353	0.557465
H	-0.880800	-2.281318	2.228443
H	-2.531067	3.102852	-1.989984
H	-3.785881	3.738712	-0.912996
H	-2.428474	4.757181	-1.388725

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	1.793394
S1	C7	1.843838
S2	C11	1.829394
S2	P4	2.100105
S3	P4	1.926852
P4	O6	1.600862
P4	O5	1.597286
O5	C12	1.440487
O6	C13	1.439919
C7	C10	1.526087
C7	C9	1.521535
C7	C8	1.523015
C8	H17	1.093269
C8	H16	1.091402
C8	H18	1.090454
C9	H21	1.093262
C9	H19	1.090343
C9	H20	1.091121
C10	H23	1.092152
C10	H22	1.091868
C10	H24	1.091286
C11	H26	1.088328
C11	H25	1.090697
C12	H28	1.092240
C12	C14	1.508855
C12	H27	1.089295
C13	H30	1.093875
C13	H29	1.089891
C13	C15	1.508493
C14	H33	1.090360
C14	H31	1.091260
C14	H32	1.090527
C15	H34	1.089543
C15	H35	1.090673
C15	H36	1.090960

Solvation input


CPCM Dielectric	-0.01763430Eh
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	-2042.19677769	Eh
Nuclear Repulsion	1716.39258697	Eh
Electronic Energy	-3758.58936466	Eh
One Electron Energy	-6228.27663907	Eh
Two Electron Energy	2469.68727441	Eh
Potential Energy	-4079.15534708	Eh
Kinetic Energy	2036.95856939	Eh
Virial Ratio	2.00257158
Dispersion correction	-0.017979909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02057	-15.64881	1.37175
y	-6.90147	7.18805	0.28657
z	4.03480	-3.09870	0.93610
μ [Debye]			4.28360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19677769	Eh
Final Single Point Energy	-2042.2147576
CPCM Dielectric	-0.0176343	Eh
Nuclear Repulsion	1716.39258697	Eh
Dispersion correction	-0.017979909	Eh

Report data

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