Triazophos_CONF55_gas

Title:	Triazophos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390123
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_CONF55_gas
S	2.527275	-0.782206	-1.547341
P	2.312695	0.113680	0.128576
O	0.858871	0.806547	0.393990
O	2.516318	-0.709191	1.467304
O	3.222845	1.391495	0.391391
N	-2.310607	-0.196282	0.041176
N	-1.399258	0.789746	0.036496
N	-0.419265	-1.184470	0.457040
C	-3.678784	0.073312	-0.150130
C	-0.295599	0.142582	0.289224
C	3.246202	-1.943066	1.518327
C	3.689457	2.229222	-0.674496
C	-1.703286	-1.366078	0.295981
C	-4.530641	-0.930721	-0.592238
C	-4.166994	1.346894	0.109979
C	-5.881094	-0.662773	-0.745995
C	-5.516731	1.603966	-0.062320
C	2.318227	-3.130576	1.429158
C	5.118125	1.887609	-1.025982
C	-6.380456	0.603465	-0.482906
H	3.990596	-1.977391	0.719469
H	3.777514	-1.924385	2.469888
H	3.046635	2.133628	-1.552441
H	3.603658	3.252037	-0.307584
H	-2.223255	-2.306633	0.379902
H	-4.150154	-1.912761	-0.840330
H	-3.491827	2.123134	0.440024
H	1.560037	-3.098819	2.210139
H	1.814023	-3.160542	0.465442
H	2.895275	-4.048503	1.547880
H	5.487896	2.580417	-1.782556
H	5.768555	1.962303	-0.154852
H	5.186985	0.878600	-1.430475
H	-6.541154	-1.447727	-1.089436
H	-5.895082	2.597036	0.139482
H	-7.433982	0.810504	-0.611885

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	1.912421
P2	O5	1.590678
P2	O4	1.584541
P2	O3	1.632211
O3	C10	1.335899
O4	C11	1.434497
O5	C12	1.433746
N6	C9	1.407547
N6	C13	1.342456
N6	N7	1.342695
N7	C10	1.304130
N8	C10	1.343325
N8	C13	1.306764
C9	C14	1.388957
C9	C15	1.388530
C11	H22	1.090004
C11	H21	1.092463
C11	C18	1.509725
C12	H24	1.090017
C12	H23	1.092312
C12	C19	1.510409
C13	H25	1.077986
C14	H26	1.081999
C14	C16	1.385338
C15	H27	1.080430
C15	C17	1.384761
C16	H34	1.081565
C16	C20	1.386339
C17	C20	1.387053
C17	H35	1.081694
C18	H28	1.088941
C18	H29	1.088057
C18	H30	1.090720
C19	H33	1.089245
C19	H31	1.090467
C19	H32	1.089727
C20	H36	1.081396

Total SCF energy

	Value	Units
Total Energy	-1596.57710931	Eh
Nuclear Repulsion	1873.71337058	Eh
Electronic Energy	-3470.29047989	Eh
One Electron Energy	-5914.61416308	Eh
Two Electron Energy	2444.32368319	Eh
Potential Energy	-3188.14389389	Eh
Kinetic Energy	1591.56678458	Eh
Virial Ratio	2.00314805
Dispersion correction	-0.015077576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13285	-6.04313	-0.91027
y	-2.86846	2.59555	-0.27291
z	0.64833	-0.36229	0.28603
μ [Debye]			2.52253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57710931	Eh
Final Single Point Energy	-1596.59218689
Nuclear Repulsion	1873.71337058	Eh
Dispersion correction	-0.015077576	Eh

Report data

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