Triazophos_CONF48_gas

Title:	Triazophos_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390127
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_CONF48_gas
S	2.356816	-0.598455	-1.814944
P	2.390047	0.046336	-0.017442
O	0.970599	0.716100	0.478899
O	2.796890	-0.943607	1.146785
O	3.350662	1.254214	0.346364
N	-2.207436	-0.231467	0.046310
N	-1.284671	0.743486	0.069478
N	-0.337979	-1.246674	0.488621
C	-3.568619	0.056228	-0.169412
C	-0.193130	0.082133	0.336305
C	2.713068	-2.373665	1.060096
C	3.495790	2.379637	-0.531694
C	-1.621124	-1.411437	0.299227
C	-4.415105	-0.924416	-0.669797
C	-4.053371	1.323536	0.124667
C	-5.759312	-0.640120	-0.847923
C	-5.396236	1.597841	-0.072811
C	2.190242	-2.903242	2.372767
C	4.830781	2.322521	-1.235617
C	-6.255745	0.619799	-0.551243
H	2.063734	-2.668859	0.235500
H	3.716922	-2.748487	0.851877
H	2.681494	2.415239	-1.259583
H	3.414284	3.265447	0.098392
H	-2.155784	-2.345394	0.362117
H	-4.033766	-1.898817	-0.945475
H	-3.381027	2.081891	0.499220
H	2.178984	-3.993356	2.346716
H	2.817580	-2.594826	3.208953
H	1.173322	-2.556096	2.548957
H	4.966797	3.219593	-1.840711
H	5.652156	2.270465	-0.521459
H	4.885134	1.456890	-1.894720
H	-6.416003	-1.406137	-1.237390
H	-5.772774	2.585991	0.154863
H	-7.303945	0.840225	-0.700056

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	1.909941
P2	O5	1.585593
P2	O4	1.581434
P2	O3	1.646138
O3	C10	1.332859
O4	C11	1.435133
O5	C12	1.434791
N6	C9	1.407879
N6	C13	1.341662
N6	N7	1.342596
N7	C10	1.303858
N8	C10	1.345329
N8	C13	1.307470
C9	C14	1.388736
C9	C15	1.388357
C11	H22	1.091590
C11	H21	1.090290
C11	C18	1.508941
C12	H24	1.090097
C12	H23	1.092780
C12	C19	1.510288
C13	H25	1.078004
C14	H26	1.082070
C14	C16	1.385441
C15	H27	1.080481
C15	C17	1.384748
C16	H34	1.081531
C16	C20	1.386312
C17	C20	1.387162
C17	H35	1.081692
C18	H30	1.088889
C18	H29	1.089899
C18	H28	1.090483
C19	H33	1.089352
C19	H31	1.090586
C19	H32	1.089674
C20	H36	1.081414

Total SCF energy

	Value	Units
Total Energy	-1596.57885358	Eh
Nuclear Repulsion	1875.47882737	Eh
Electronic Energy	-3472.05768095	Eh
One Electron Energy	-5918.04412852	Eh
Two Electron Energy	2445.98644757	Eh
Potential Energy	-3188.13930438	Eh
Kinetic Energy	1591.56045081	Eh
Virial Ratio	2.00315313
Dispersion correction	-0.015086994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19152	-3.50643	-1.31491
y	-1.41162	1.13546	-0.27616
z	2.58593	-2.25382	0.33210
μ [Debye]			3.51793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57885358	Eh
Final Single Point Energy	-1596.59394057
Nuclear Repulsion	1875.47882737	Eh
Dispersion correction	-0.015086994	Eh

Report data

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