Triazophos_CONF103_octanol

Title:	Triazophos_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390102
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF103_octanol
S	1.514991	-1.702276	-1.534410
P	2.285099	-0.420368	-0.342674
O	1.207483	0.230119	0.715099
O	3.395936	-0.886885	0.687324
O	2.944962	0.807895	-1.090899
N	-1.991970	0.819838	-0.078675
N	-1.063492	-0.015283	0.403609
N	-0.128880	1.924234	-0.225356
C	-3.343757	0.428045	-0.194055
C	0.019662	0.698869	0.293323
C	3.462278	-2.217572	1.242170
C	3.980424	1.678314	-0.578387
C	-1.418111	1.968712	-0.455407
C	-3.643904	-0.888781	-0.516209
C	-4.350499	1.362789	0.004296
C	-4.970829	-1.266160	-0.647038
C	-5.673665	0.974423	-0.144959
C	2.428945	-2.443855	2.316708
C	3.552673	2.508291	0.605958
C	-5.987746	-0.337595	-0.468997
H	3.364326	-2.947661	0.436451
H	4.470356	-2.295926	1.645431
H	4.865018	1.083041	-0.348539
H	4.224591	2.319876	-1.423478
H	-1.965511	2.788053	-0.894520
H	-2.850963	-1.607956	-0.672151
H	-4.111447	2.380553	0.284954
H	2.603799	-3.420280	2.770213
H	2.497714	-1.692994	3.104007
H	1.413574	-2.444497	1.919515
H	2.642788	3.070290	0.396624
H	3.401473	1.912687	1.505748
H	4.344167	3.227671	0.820407
H	-5.208478	-2.291261	-0.898857
H	-6.460705	1.701052	0.007645
H	-7.021645	-0.637498	-0.577243

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	P2	1.912221
P2	O5	1.582368
P2	O4	1.585084
P2	O3	1.644163
O3	C10	1.344820
O4	C11	1.443254
O5	C12	1.446540
N6	C13	1.338340
N6	N7	1.338692
N6	C9	1.412141
N7	C10	1.302075
N8	C10	1.338885
N8	C13	1.310350
C9	C14	1.388489
C9	C15	1.388027
C11	H22	1.088568
C11	H21	1.091699
C11	C18	1.507850
C12	H24	1.088760
C12	H23	1.090728
C12	C19	1.508146
C13	H25	1.078789
C14	C16	1.385735
C14	H26	1.081798
C15	H27	1.082478
C15	C17	1.387038
C16	H34	1.081999
C16	C20	1.388543
C17	H35	1.081993
C17	C20	1.387458
C18	H30	1.090294
C18	H29	1.090120
C18	H28	1.090709
C19	H31	1.089750
C19	H33	1.090852
C19	H32	1.089600
C20	H36	1.081946

Solvation input


CPCM Dielectric	-0.02872705Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60129927	Eh
Nuclear Repulsion	1899.32970181	Eh
Electronic Energy	-3495.93100108	Eh
One Electron Energy	-5967.09135355	Eh
Two Electron Energy	2471.16035247	Eh
Potential Energy	-3188.13055519	Eh
Kinetic Energy	1591.52925592	Eh
Virial Ratio	2.00318690
Dispersion correction	-0.016080137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37029	-4.00911	-0.63882
y	1.34435	-0.41167	0.93268
z	9.18733	-8.21364	0.97369
μ [Debye]			3.79236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60129927	Eh
Final Single Point Energy	-1596.61737941
CPCM Dielectric	-0.02872705	Eh
Nuclear Repulsion	1899.32970181	Eh
Dispersion correction	-0.016080137	Eh

Report data

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