Triazophos_CONF93_gas

Title:	Triazophos_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390109
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_CONF93_gas
S	1.840205	-1.497813	-1.029129
P	2.297679	-0.047416	0.129428
O	1.061203	0.631045	0.942492
O	3.378873	-0.354128	1.259874
O	2.882232	1.290603	-0.494635
N	-2.178328	-0.034464	0.399694
N	-1.094754	0.702513	0.124079
N	-0.597823	-0.892404	1.620600
C	-3.412328	0.214437	-0.231258
C	-0.187616	0.149439	0.879851
C	3.564005	-1.651206	1.841477
C	4.019292	1.245405	-1.367233
C	-1.857774	-0.989778	1.288833
C	-4.597552	-0.128739	0.405420
C	-3.429433	0.802265	-1.488661
C	-5.805219	0.093569	-0.236230
C	-4.644333	1.033718	-2.111139
C	2.605620	-1.906959	2.981317
C	3.592449	1.409571	-2.807064
C	-5.834336	0.675394	-1.494162
H	3.463751	-2.416110	1.067257
H	4.596689	-1.658443	2.190220
H	4.669904	2.061377	-1.051266
H	4.578410	0.314411	-1.236822
H	-2.554567	-1.731404	1.645200
H	-4.589595	-0.544185	1.404607
H	-2.499325	1.074585	-1.966752
H	1.570179	-1.948789	2.644148
H	2.846750	-2.865601	3.442523
H	2.686762	-1.136081	3.747150
H	4.473174	1.451329	-3.448884
H	2.975128	0.571865	-3.128943
H	3.028491	2.331502	-2.947239
H	-6.727364	-0.175114	0.261122
H	-4.658197	1.493806	-3.089912
H	-6.779582	0.855642	-1.987689

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	1.911855
P2	O5	1.587908
P2	O4	1.594039
P2	O3	1.627960
O3	C10	1.339932
O4	C11	1.433509
O5	C12	1.434007
N6	C9	1.408122
N6	C13	1.343856
N6	N7	1.339116
N7	C10	1.303833
N8	C10	1.342541
N8	C13	1.306533
C9	C15	1.388127
C9	C14	1.388483
C11	H22	1.090005
C11	H21	1.092953
C11	C18	1.511008
C12	H24	1.093787
C12	H23	1.090386
C12	C19	1.510715
C13	H25	1.078205
C14	C16	1.385495
C14	H26	1.082143
C15	C17	1.384569
C15	H27	1.080662
C16	H34	1.081620
C16	C20	1.386276
C17	C20	1.387503
C17	H35	1.081605
C18	H28	1.089757
C18	H30	1.089650
C18	H29	1.090802
C19	H31	1.090575
C19	H33	1.089796
C19	H32	1.089239
C20	H36	1.081457

Total SCF energy

	Value	Units
Total Energy	-1596.57706227	Eh
Nuclear Repulsion	1888.50211031	Eh
Electronic Energy	-3485.07917257	Eh
One Electron Energy	-5944.18611755	Eh
Two Electron Energy	2459.10694497	Eh
Potential Energy	-3188.13214160	Eh
Kinetic Energy	1591.55507934	Eh
Virial Ratio	2.00315539
Dispersion correction	-0.015355280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25284	-4.94681	-0.69396
y	-1.23383	1.08471	-0.14912
z	-2.25321	2.24619	-0.00702
μ [Debye]			1.80427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57706227	Eh
Final Single Point Energy	-1596.59241755
Nuclear Repulsion	1888.50211031	Eh
Dispersion correction	-0.015355280	Eh

Report data

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