Triazophos_CONF31_gas

Title:	Triazophos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390132
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_CONF31_gas
S	2.540916	-0.901264	-1.550851
P	2.301502	0.015782	0.110709
O	0.886109	0.804040	0.310409
O	2.467236	-0.849499	1.435328
O	3.199616	1.291803	0.407850
N	-2.309497	-0.156955	0.080030
N	-1.383514	0.812997	-0.000570
N	-0.428004	-1.148069	0.523493
C	-3.676672	0.114600	-0.119204
C	-0.284954	0.164813	0.272093
C	2.436996	-2.283446	1.456649
C	4.555678	1.361527	-0.050154
C	-1.717888	-1.318297	0.396278
C	-4.535448	-0.904284	-0.510457
C	-4.156033	1.402114	0.079587
C	-5.884619	-0.636402	-0.674030
C	-5.504831	1.658583	-0.102352
C	3.840576	-2.841285	1.443214
C	4.650662	2.176773	-1.317223
C	-6.375372	0.644159	-0.471895
H	1.910720	-2.549796	2.372520
H	1.854881	-2.663300	0.617604
H	5.116570	1.822980	0.762121
H	4.965799	0.360772	-0.208965
H	-2.251494	-2.242539	0.547861
H	-4.160945	-1.898832	-0.712981
H	-3.475461	2.189697	0.368834
H	4.344245	-2.605815	0.505882
H	4.434075	-2.451335	2.269679
H	3.806220	-3.927045	1.538045
H	5.695844	2.283354	-1.608566
H	4.119056	1.690292	-2.133620
H	4.236144	3.174194	-1.175584
H	-6.549943	-1.432755	-0.978289
H	-5.877425	2.662341	0.050672
H	-7.427760	0.851468	-0.609544

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	1.912871
P2	O5	1.588437
P2	O4	1.590847
P2	O3	1.632350
O3	C10	1.334716
O4	C11	1.434424
O5	C12	1.433015
N6	C9	1.408050
N6	C13	1.341167
N6	N7	1.343409
N7	C10	1.304347
N8	C10	1.344368
N8	C13	1.307273
C9	C14	1.388776
C9	C15	1.388163
C11	H22	1.089561
C11	H21	1.089371
C11	C18	1.510431
C12	H24	1.093129
C12	H23	1.089646
C12	C19	1.509673
C13	H25	1.077931
C14	H26	1.081848
C14	C16	1.385200
C15	H27	1.080337
C15	C17	1.384967
C16	H34	1.081392
C16	C20	1.386194
C17	H35	1.081560
C17	C20	1.386889
C18	H28	1.089826
C18	H30	1.090435
C18	H29	1.089654
C19	H31	1.090250
C19	H33	1.089374
C19	H32	1.088932
C20	H36	1.081409

Total SCF energy

	Value	Units
Total Energy	-1596.57748572	Eh
Nuclear Repulsion	1871.19327827	Eh
Electronic Energy	-3467.77076399	Eh
One Electron Energy	-5909.47394999	Eh
Two Electron Energy	2441.70318600	Eh
Potential Energy	-3188.14518104	Eh
Kinetic Energy	1591.56769532	Eh
Virial Ratio	2.00314771
Dispersion correction	-0.015073301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53818	-8.44559	-0.90741
y	-3.25651	2.65942	-0.59709
z	1.34924	-0.79470	0.55454
μ [Debye]			3.09999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57748572	Eh
Final Single Point Energy	-1596.59255902
Nuclear Repulsion	1871.19327827	Eh
Dispersion correction	-0.015073301	Eh

Report data

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