Triazophos_CONF10_gas

Title:	Triazophos_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390154
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_CONF10_gas
S	1.776566	-0.489415	-1.797010
P	2.083245	0.115369	-0.008537
O	1.271704	1.474989	0.419789
O	1.762282	-0.867283	1.194182
O	3.546366	0.591881	0.374868
N	-2.048509	0.988160	0.262346
N	-0.813789	0.464550	0.249192
N	-0.710856	2.692873	0.488252
C	-3.180167	0.179758	0.052389
C	-0.061822	1.523692	0.384233
C	1.180859	-2.165832	1.013316
C	4.456693	1.130272	-0.594822
C	-1.961521	2.321100	0.402369
C	-3.061743	-0.962622	-0.728540
C	-4.399433	0.530701	0.615051
C	-4.180628	-1.746733	-0.952142
C	-5.514635	-0.253916	0.367891
C	2.240614	-3.214443	0.767605
C	5.442441	0.075897	-1.041235
C	-5.410044	-1.394045	-0.413743
H	0.635846	-2.361575	1.935903
H	0.457459	-2.139002	0.197426
H	3.913334	1.532890	-1.452315
H	4.959390	1.959579	-0.097804
H	-2.818852	2.975287	0.412573
H	-2.103824	-1.221277	-1.158603
H	-4.480312	1.395978	1.260176
H	2.754956	-3.038952	-0.177117
H	2.977513	-3.233256	1.569772
H	1.774799	-4.199191	0.714462
H	6.169555	0.517494	-1.723422
H	5.986393	-0.343423	-0.195215
H	4.935606	-0.731882	-1.567824
H	-4.090905	-2.635449	-1.562260
H	-6.464938	0.020736	0.805172
H	-6.280791	-2.008304	-0.597965

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	1.912708
P2	O5	1.585808
P2	O3	1.640314
P2	O4	1.585924
O3	C10	1.334889
O4	C11	1.434223
O5	C12	1.434872
N6	C9	1.406501
N6	N7	1.341221
N6	C13	1.343094
N7	C10	1.305937
N8	C10	1.341286
N8	C13	1.307576
C9	C15	1.387933
C9	C14	1.388851
C11	H21	1.089276
C11	C18	1.510973
C11	H22	1.090735
C12	H24	1.089716
C12	C19	1.510857
C12	H23	1.092078
C13	H25	1.078462
C14	H26	1.081418
C14	C16	1.384461
C15	H27	1.082327
C15	C17	1.385780
C16	H34	1.081716
C16	C20	1.387705
C17	C20	1.386285
C17	H35	1.081538
C18	H29	1.089425
C18	H28	1.089883
C18	H30	1.090659
C19	H32	1.089708
C19	H31	1.090450
C19	H33	1.089351
C20	H36	1.081412

Total SCF energy

	Value	Units
Total Energy	-1596.57733443	Eh
Nuclear Repulsion	1913.59315803	Eh
Electronic Energy	-3510.17049246	Eh
One Electron Energy	-5994.17172232	Eh
Two Electron Energy	2484.00122986	Eh
Potential Energy	-3188.14932423	Eh
Kinetic Energy	1591.57198980	Eh
Virial Ratio	2.00314491
Dispersion correction	-0.015906122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45363	-6.50231	-1.04868
y	-12.89350	12.21155	-0.68195
z	-0.75320	0.96535	0.21216
μ [Debye]			3.22497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57733443	Eh
Final Single Point Energy	-1596.59324055
Nuclear Repulsion	1913.59315803	Eh
Dispersion correction	-0.015906122	Eh

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