Triazophos_CONF107_gas

Title:	Triazophos_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390153
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_CONF107_gas
S	3.958738	-0.243773	-0.892327
P	2.297214	-0.110424	0.030085
O	1.154372	-0.989618	-0.758418
O	2.210271	-0.594451	1.539830
O	1.615100	1.311220	0.224374
N	-2.105245	-0.553313	-0.078658
N	-0.984681	-0.119006	-0.670783
N	-0.588438	-2.028725	0.434779
C	-3.315708	0.155148	-0.207420
C	-0.114852	-1.030279	-0.329258
C	3.060356	-1.628881	2.055295
C	1.452046	2.202189	-0.890543
C	-1.845735	-1.701606	0.571376
C	-4.379088	-0.113439	0.645232
C	-3.434405	1.126912	-1.192413
C	-5.568915	0.579275	0.493816
C	-4.625661	1.820765	-1.322973
C	2.707760	-2.998846	1.522037
C	2.458190	3.325380	-0.812291
C	-5.699061	1.549059	-0.488251
H	4.101421	-1.381107	1.835415
H	2.922047	-1.581854	3.134566
H	1.549637	1.665928	-1.838036
H	0.427979	2.568753	-0.829934
H	-2.588966	-2.269399	1.106885
H	-4.289576	-0.842560	1.439333
H	-2.599868	1.334149	-1.846219
H	3.294213	-3.750174	2.052036
H	1.651317	-3.222302	1.661437
H	2.940848	-3.088570	0.461259
H	2.291495	4.025784	-1.631155
H	2.366041	3.874526	0.124211
H	3.475062	2.943620	-0.894340
H	-6.393463	0.364996	1.160175
H	-4.713287	2.578423	-2.090057
H	-6.627680	2.091973	-0.598061

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	1.905069
P2	O3	1.643413
P2	O5	1.588741
P2	O4	1.587820
O3	C10	1.340433
O4	C11	1.434710
O5	C12	1.436472
N6	N7	1.339738
N6	C9	1.408445
N6	C13	1.344792
N7	C10	1.305243
N8	C13	1.306316
N8	C10	1.343477
C9	C14	1.389220
C9	C15	1.388750
C11	H21	1.092500
C11	H22	1.089113
C11	C18	1.511784
C12	C19	1.509969
C12	H23	1.093089
C12	H24	1.089383
C13	H25	1.077753
C14	H26	1.081770
C14	C16	1.385088
C15	H27	1.080214
C15	C17	1.384763
C16	H34	1.081586
C16	C20	1.386317
C17	H35	1.081731
C17	C20	1.386641
C18	H30	1.089785
C18	H29	1.088778
C18	H28	1.090559
C19	H32	1.089536
C19	H31	1.090363
C19	H33	1.089266
C20	H36	1.081271

Total SCF energy

	Value	Units
Total Energy	-1596.57671452	Eh
Nuclear Repulsion	1909.71508883	Eh
Electronic Energy	-3506.29180335	Eh
One Electron Energy	-5986.27089173	Eh
Two Electron Energy	2479.97908839	Eh
Potential Energy	-3188.13925249	Eh
Kinetic Energy	1591.56253797	Eh
Virial Ratio	2.00315047
Dispersion correction	-0.016236646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81581	1.73461	-2.08121
y	5.45966	-5.05107	0.40859
z	3.60902	-2.98686	0.62216
μ [Debye]			5.61815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57671452	Eh
Final Single Point Energy	-1596.59295117
Nuclear Repulsion	1909.71508883	Eh
Dispersion correction	-0.016236646	Eh

Report data

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