Triazophos_CONF36_water

Title:	Triazophos_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390004
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_CONF36_water
S	1.448189	-2.238770	0.522234
P	2.083125	-0.438573	0.365776
O	1.225989	0.699423	1.163504
O	3.519200	-0.115180	0.958532
O	2.153073	0.218344	-1.074796
N	-2.009227	0.916344	0.305954
N	-0.779925	0.479890	-0.003953
N	-0.762466	1.555628	1.970889
C	-3.121514	0.654725	-0.523865
C	-0.098268	0.890099	1.024623
C	4.056857	-0.785638	2.122312
C	2.439101	-0.551834	-2.266192
C	-1.976764	1.548042	1.480922
C	-4.169209	1.564715	-0.571636
C	-3.154540	-0.511300	-1.276792
C	-5.273132	1.286488	-1.362817
C	-4.258319	-0.768563	-2.075287
C	5.091145	-1.797570	1.706723
C	1.170555	-0.847680	-3.022892
C	-5.321833	0.122562	-2.116962
H	4.491858	-0.001229	2.739303
H	3.256281	-1.254763	2.696237
H	3.116289	0.066322	-2.852903
H	2.967938	-1.470809	-2.008004
H	-2.851240	1.970466	1.949342
H	-4.126221	2.488541	-0.009663
H	-2.334473	-1.215152	-1.237275
H	5.524039	-2.253986	2.596833
H	4.651803	-2.590353	1.102083
H	5.899445	-1.333190	1.142195
H	0.520346	-1.524032	-2.469070
H	0.618892	0.065084	-3.246983
H	1.424977	-1.325867	-3.968723
H	-6.090968	1.993404	-1.398255
H	-4.287146	-1.676897	-2.661682
H	-6.182106	-0.086919	-2.738093

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	1.915289
P2	O4	1.586901
P2	O5	1.584828
P2	O3	1.632816
O3	C10	1.345103
O4	C11	1.446711
O5	C12	1.447208
N6	C13	1.334408
N6	N7	1.340790
N6	C9	1.412171
N7	C10	1.300345
N8	C10	1.333982
N8	C13	1.309444
C9	C15	1.388382
C9	C14	1.388535
C11	H21	1.088669
C11	C18	1.505481
C11	H22	1.091050
C12	C19	1.506429
C12	H23	1.088545
C12	H24	1.091258
C13	H25	1.078224
C14	H26	1.082181
C14	C16	1.386371
C15	C17	1.386401
C15	H27	1.081425
C16	H34	1.081592
C16	C20	1.387743
C17	H35	1.081555
C17	C20	1.388129
C18	H30	1.089812
C18	H28	1.089958
C18	H29	1.089548
C19	H32	1.089811
C19	H33	1.089949
C19	H31	1.089469
C20	H36	1.081552

Solvation input


CPCM Dielectric	-0.03177122Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59430006	Eh
Nuclear Repulsion	1903.08097180	Eh
Electronic Energy	-3499.67527186	Eh
One Electron Energy	-5974.50775755	Eh
Two Electron Energy	2474.83248569	Eh
Potential Energy	-3188.17668628	Eh
Kinetic Energy	1591.58238622	Eh
Virial Ratio	2.00314901
Dispersion correction	-0.015749387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25039	-5.28383	-1.03343
y	-5.81818	6.01626	0.19808
z	-9.29528	8.30964	-0.98564
μ [Debye]			3.66470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59430006	Eh
Final Single Point Energy	-1596.61004945
CPCM Dielectric	-0.03177122	Eh
Nuclear Repulsion	1903.0809718	Eh
Dispersion correction	-0.015749387	Eh

Report data

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