Triazophos_CONF3_gas

Title:	Triazophos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390134
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_CONF3_gas
S	1.991600	-0.685972	-1.959693
P	2.251787	-0.194916	-0.131991
O	1.485806	1.182531	0.333794
O	1.852437	-1.233656	0.997259
O	3.716222	0.190198	0.340590
N	-1.854082	0.884810	0.124284
N	-0.653002	0.288891	0.175970
N	-0.417988	2.518346	0.251090
C	-3.032762	0.128213	-0.005258
C	0.160919	1.308075	0.250590
C	1.100280	-2.430723	0.757176
C	4.688787	0.743877	-0.555176
C	-1.687596	2.216638	0.167247
C	-2.983191	-1.102307	-0.647359
C	-4.228945	0.610984	0.507965
C	-4.144477	-1.844751	-0.777924
C	-5.386873	-0.134492	0.353456
C	0.166404	-2.659086	1.919513
C	4.401676	2.183332	-0.916784
C	-5.349397	-1.364208	-0.285457
H	0.545069	-2.345631	-0.177543
H	1.809144	-3.254193	0.650486
H	5.633763	0.658053	-0.020444
H	4.749265	0.124293	-1.452916
H	-2.503173	2.920204	0.112628
H	-2.044250	-1.463640	-1.043034
H	-4.260566	1.549027	1.046687
H	-0.554993	-1.848022	1.999514
H	-0.382504	-3.588536	1.765595
H	0.708175	-2.742691	2.860922
H	4.280503	2.802229	-0.028910
H	5.235877	2.580834	-1.495613
H	3.503847	2.274694	-1.527212
H	-4.106657	-2.803211	-1.277774
H	-6.318337	0.242829	0.753191
H	-6.253488	-1.947384	-0.394768

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	1.910321
P2	O4	1.585455
P2	O5	1.586258
P2	O3	1.643485
O3	C10	1.333420
O4	C11	1.433998
O5	C12	1.433471
N6	C9	1.406594
N6	C13	1.342881
N6	N7	1.341784
N7	C10	1.306435
N8	C10	1.341600
N8	C13	1.307655
C9	C15	1.388279
C9	C14	1.388859
C11	C18	1.508410
C11	H21	1.090504
C11	H22	1.091776
C12	H24	1.092465
C12	C19	1.511696
C12	H23	1.089167
C13	H25	1.078496
C14	H26	1.081078
C14	C16	1.384506
C15	H27	1.082195
C15	C17	1.385787
C16	H34	1.081631
C16	C20	1.387544
C17	C20	1.386296
C17	H35	1.081566
C18	H30	1.089384
C18	H28	1.088411
C18	H29	1.090352
C19	H31	1.089053
C19	H33	1.089526
C19	H32	1.090386
C20	H36	1.081399

Total SCF energy

	Value	Units
Total Energy	-1596.57814545	Eh
Nuclear Repulsion	1928.66585020	Eh
Electronic Energy	-3525.24399564	Eh
One Electron Energy	-6024.24919972	Eh
Two Electron Energy	2499.00520408	Eh
Potential Energy	-3188.14819829	Eh
Kinetic Energy	1591.57005284	Eh
Virial Ratio	2.00314664
Dispersion correction	-0.016684618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38536	1.07480	-1.31057
y	-5.78880	5.37815	-0.41066
z	2.83197	-2.51580	0.31616
μ [Debye]			3.58220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57814545	Eh
Final Single Point Energy	-1596.59483007
Nuclear Repulsion	1928.6658502	Eh
Dispersion correction	-0.016684618	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License