Triazophos_CONF111_water

Title:	Triazophos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390019
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_CONF111_water
S	3.566607	-0.789386	-1.365795
P	2.257899	-0.122526	-0.140854
O	1.021954	0.582073	-0.935418
O	1.442845	-1.134334	0.770465
O	2.766534	0.947479	0.923350
N	-2.176092	0.717149	0.024035
N	-1.220318	0.142608	-0.715913
N	-0.358681	1.792560	0.544990
C	-3.516529	0.271521	-0.014753
C	-0.175841	0.826553	-0.355826
C	2.115551	-2.138086	1.571870
C	3.891804	1.819232	0.679803
C	-1.643349	1.687887	0.771346
C	-3.795285	-1.032929	-0.399549
C	-4.538764	1.142231	0.340489
C	-5.112054	-1.466728	-0.418195
C	-5.848497	0.688710	0.334195
C	2.051765	-3.485253	0.900286
C	3.602326	2.864517	-0.368060
C	-6.141214	-0.613621	-0.045287
H	3.148519	-1.842703	1.767223
H	1.590380	-2.145681	2.525242
H	4.095146	2.278424	1.645096
H	4.756796	1.213937	0.404320
H	-2.211362	2.283305	1.467423
H	-2.998287	-1.708462	-0.676101
H	-4.328216	2.168934	0.608558
H	2.483442	-4.233413	1.565714
H	1.023410	-3.779102	0.690876
H	2.617319	-3.498308	-0.030965
H	4.455891	3.539682	-0.432411
H	3.456829	2.426172	-1.355727
H	2.725645	3.459550	-0.114484
H	-5.329556	-2.482626	-0.719422
H	-6.643340	1.366094	0.615656
H	-7.165870	-0.959748	-0.055094

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	1.912564
P2	O5	1.592530
P2	O4	1.587001
P2	O3	1.629525
O3	C10	1.352927
O4	C11	1.449932
O5	C12	1.444126
N6	C13	1.335897
N6	C9	1.413103
N6	N7	1.338329
N7	C10	1.299375
N8	C10	1.333443
N8	C13	1.308650
C9	C14	1.388295
C9	C15	1.388991
C11	H21	1.091988
C11	H22	1.088476
C11	C18	1.506636
C12	H24	1.091093
C12	H23	1.088116
C12	C19	1.508123
C13	H25	1.077815
C14	C16	1.386510
C14	H26	1.080755
C15	C17	1.386045
C15	H27	1.081809
C16	C20	1.387812
C16	H34	1.081709
C17	H35	1.081594
C17	C20	1.387716
C18	H29	1.089823
C18	H28	1.090359
C18	H30	1.089610
C19	H31	1.090212
C19	H33	1.089465
C19	H32	1.090322
C20	H36	1.081582

Solvation input


CPCM Dielectric	-0.03378059Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59362249	Eh
Nuclear Repulsion	1887.47421140	Eh
Electronic Energy	-3484.06783389	Eh
One Electron Energy	-5943.22709153	Eh
Two Electron Energy	2459.15925763	Eh
Potential Energy	-3188.16955324	Eh
Kinetic Energy	1591.57593075	Eh
Virial Ratio	2.00315266
Dispersion correction	-0.015244943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07184	-1.88249	-1.81065
y	-2.51067	2.87107	0.36040
z	7.32721	-5.12254	2.20468
μ [Debye]			7.30914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59362249	Eh
Final Single Point Energy	-1596.60886743
CPCM Dielectric	-0.03378059	Eh
Nuclear Repulsion	1887.4742114	Eh
Dispersion correction	-0.015244943	Eh

Report data

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