Triazophos_CONF15_gas

Title:	Triazophos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390146
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_CONF15_gas
S	2.472995	-1.391971	-1.213897
P	2.457694	-0.154219	0.243019
O	1.097918	0.738155	0.409200
O	2.648902	-0.697802	1.719794
O	3.525790	1.024378	0.195868
N	-2.149865	-0.002471	0.106159
N	-1.136427	0.858237	-0.079655
N	-0.397851	-1.034233	0.875287
C	-3.473018	0.335089	-0.235225
C	-0.121502	0.190202	0.396096
C	3.228720	-1.977688	2.008797
C	3.975638	1.602174	-1.035634
C	-1.686402	-1.124883	0.678897
C	-3.859229	1.668493	-0.248214
C	-4.382584	-0.666087	-0.550975
C	-5.168626	1.991560	-0.562717
C	-5.693015	-0.329353	-0.848589
C	2.159230	-3.019672	2.232306
C	2.927747	2.465281	-1.702619
C	-6.092103	0.998182	-0.854905
H	3.899215	-2.282603	1.202010
H	3.830588	-1.826670	2.905038
H	4.846694	2.195034	-0.758950
H	4.305898	0.807259	-1.708801
H	-2.312383	-1.957919	0.955821
H	-3.137283	2.438599	-0.016638
H	-4.073693	-1.702452	-0.590756
H	1.581213	-3.185694	1.325297
H	2.627433	-3.960834	2.523101
H	1.473403	-2.718243	3.022757
H	2.542644	3.224092	-1.022607
H	3.374250	2.972816	-2.558424
H	2.089849	1.874401	-2.071326
H	-5.469387	3.030585	-0.572414
H	-6.399280	-1.111436	-1.092914
H	-7.114159	1.257646	-1.095130

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	1.911771
P2	O5	1.591271
P2	O4	1.585215
P2	O3	1.634912
O3	C10	1.336940
O4	C11	1.434510
O5	C12	1.432763
N6	C9	1.407559
N6	C13	1.342623
N6	N7	1.342536
N7	C10	1.304869
N8	C10	1.343590
N8	C13	1.306580
C9	C14	1.388270
C9	C15	1.389015
C11	H22	1.090091
C11	C18	1.509800
C11	H21	1.092448
C12	H23	1.089392
C12	H24	1.092756
C12	C19	1.512580
C13	H25	1.078187
C14	H26	1.080693
C14	C16	1.384848
C15	H27	1.082150
C15	C17	1.385350
C16	H34	1.081723
C16	C20	1.387438
C17	H35	1.081739
C17	C20	1.386240
C18	H30	1.089050
C18	H29	1.090670
C18	H28	1.088270
C19	H32	1.090577
C19	H33	1.089567
C19	H31	1.089273
C20	H36	1.081493

Total SCF energy

	Value	Units
Total Energy	-1596.57785203	Eh
Nuclear Repulsion	1888.51935288	Eh
Electronic Energy	-3485.09720490	Eh
One Electron Energy	-5944.25851653	Eh
Two Electron Energy	2459.16131163	Eh
Potential Energy	-3188.13189891	Eh
Kinetic Energy	1591.55404688	Eh
Virial Ratio	2.00315654
Dispersion correction	-0.015474306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41540	-0.65324	-1.06864
y	-0.23355	0.19929	-0.03427
z	-0.18502	0.40038	0.21536
μ [Debye]			2.77225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57785203	Eh
Final Single Point Energy	-1596.59332633
Nuclear Repulsion	1888.51935288	Eh
Dispersion correction	-0.015474306	Eh

Report data

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