Triazophos_CONF20_gas

Title:	Triazophos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390141
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_CONF20_gas
S	1.311591	-2.277573	0.481608
P	2.057372	-0.518927	0.432880
O	1.245419	0.604189	1.311459
O	3.498095	-0.300499	1.059344
O	2.251696	0.194181	-0.967079
N	-1.961309	0.931152	0.363675
N	-0.719887	0.514497	0.069930
N	-0.772985	1.423132	2.121380
C	-3.037286	0.701266	-0.512889
C	-0.059211	0.831223	1.151920
C	3.876587	-0.925621	2.295054
C	1.796218	-0.328046	-2.222574
C	-1.968819	1.466379	1.595272
C	-3.016205	-0.413640	-1.340739
C	-4.111968	1.579700	-0.533377
C	-4.091419	-0.651167	-2.180516
C	-5.188381	1.319884	-1.366481
C	4.775663	-2.109763	2.030128
C	1.102858	0.767094	-2.995851
C	-5.182180	0.206583	-2.192576
H	4.388547	-0.156386	2.873017
H	2.995270	-1.233933	2.863073
H	2.672978	-0.696102	-2.758698
H	1.126763	-1.173792	-2.055536
H	-2.858159	1.846304	2.072655
H	-2.169053	-1.085323	-1.314976
H	-4.106866	2.472442	0.078490
H	5.648209	-1.819817	1.445101
H	5.126737	-2.524728	2.975418
H	4.239070	-2.891619	1.494202
H	1.756093	1.625891	-3.147739
H	0.814229	0.389238	-3.977243
H	0.203557	1.096421	-2.478387
H	-4.078558	-1.520162	-2.824456
H	-6.027569	2.002108	-1.378946
H	-6.021615	0.009876	-2.845384

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	1.910864
P2	O4	1.586143
P2	O3	1.640902
P2	O5	1.583089
O3	C10	1.333813
O4	C11	1.435623
O5	C12	1.434032
N6	C13	1.342891
N6	N7	1.342019
N6	C9	1.406747
N7	C10	1.306717
N8	C13	1.307164
N8	C10	1.341522
C9	C14	1.388811
C9	C15	1.388167
C11	C18	1.510204
C11	H22	1.092896
C11	H21	1.089893
C12	H23	1.091605
C12	C19	1.509317
C12	H24	1.091493
C13	H25	1.078500
C14	H26	1.081429
C14	C16	1.384821
C15	H27	1.082310
C15	C17	1.385724
C16	H34	1.081654
C16	C20	1.387674
C17	H35	1.081583
C17	C20	1.386330
C18	H29	1.090423
C18	H30	1.089242
C18	H28	1.089799
C19	H32	1.090510
C19	H31	1.089641
C19	H33	1.088562
C20	H36	1.081436

Total SCF energy

	Value	Units
Total Energy	-1596.57814075	Eh
Nuclear Repulsion	1914.66110446	Eh
Electronic Energy	-3511.23924520	Eh
One Electron Energy	-5996.27526501	Eh
Two Electron Energy	2485.03601980	Eh
Potential Energy	-3188.14191850	Eh
Kinetic Energy	1591.56377775	Eh
Virial Ratio	2.00315059
Dispersion correction	-0.016103575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06641	-3.11777	-1.05135
y	-2.19057	2.50013	0.30955
z	-8.91220	8.15536	-0.75684
μ [Debye]			3.38543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57814075	Eh
Final Single Point Energy	-1596.59424432
Nuclear Repulsion	1914.66110446	Eh
Dispersion correction	-0.016103575	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License