Triazophos_CONF95_water

Title:	Triazophos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389985
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_CONF95_water
S	3.978867	-0.158824	-0.782213
P	2.314114	-0.083550	0.156018
O	1.157296	-0.854718	-0.709330
O	2.218123	-0.734150	1.601196
O	1.683232	1.333478	0.490758
N	-2.122666	-0.506410	-0.106985
N	-0.993429	-0.015646	-0.630802
N	-0.599152	-1.983886	0.372267
C	-3.350438	0.183133	-0.230054
C	-0.130256	-0.932791	-0.307238
C	3.108464	-1.783327	2.046381
C	1.964982	2.525575	-0.276586
C	-1.867749	-1.680110	0.482713
C	-4.421094	-0.157116	0.587785
C	-3.472118	1.199692	-1.168575
C	-5.624193	0.516571	0.446652
C	-4.678346	1.872718	-1.288730
C	2.903281	-3.088564	1.320230
C	1.371567	2.498998	-1.662875
C	-5.759655	1.533166	-0.488527
H	4.138274	-1.436248	1.948705
H	2.887932	-1.889859	3.106398
H	1.535783	3.332477	0.313711
H	3.045344	2.673660	-0.314375
H	-2.619213	-2.287900	0.959387
H	-4.330416	-0.927572	1.341622
H	-2.638530	1.466543	-1.802432
H	1.876001	-3.439448	1.402420
H	3.170041	-3.020277	0.265406
H	3.550194	-3.840520	1.772582
H	0.292931	2.352637	-1.640142
H	1.568763	3.459149	-2.140254
H	1.818793	1.725714	-2.288110
H	-6.456223	0.247670	1.083355
H	-4.769521	2.665661	-2.018909
H	-6.699466	2.058977	-0.589024

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	1.912419
P2	O3	1.637607
P2	O5	1.586831
P2	O4	1.587776
O3	C10	1.351134
O4	C11	1.446260
O5	C12	1.445439
N6	N7	1.338062
N6	C9	1.413520
N6	C13	1.338020
N7	C10	1.300352
N8	C13	1.309128
N8	C10	1.336559
C9	C14	1.389581
C9	C15	1.388892
C11	H21	1.091106
C11	H22	1.087943
C11	C18	1.507660
C12	H23	1.088004
C12	H24	1.091118
C12	C19	1.508193
C13	H25	1.077648
C14	H26	1.081709
C14	C16	1.386081
C15	H27	1.080673
C15	C17	1.386502
C16	H34	1.081653
C16	C20	1.387939
C17	H35	1.081773
C17	C20	1.387389
C18	H30	1.090209
C18	H29	1.090173
C18	H28	1.088659
C19	H33	1.090366
C19	H32	1.090260
C19	H31	1.088758
C20	H36	1.081583

Solvation input


CPCM Dielectric	-0.03054160Eh
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	-1596.59116966	Eh
Nuclear Repulsion	1911.07831150	Eh
Electronic Energy	-3507.66948116	Eh
One Electron Energy	-5990.33533547	Eh
Two Electron Energy	2482.66585431	Eh
Potential Energy	-3188.15260179	Eh
Kinetic Energy	1591.56143213	Eh
Virial Ratio	2.00316025
Dispersion correction	-0.016295663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84649	2.27052	-2.57597
y	3.52371	-3.01367	0.51005
z	1.59049	-0.57545	1.01504
μ [Debye]			7.15599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59116966	Eh
Final Single Point Energy	-1596.60746532
CPCM Dielectric	-0.0305416	Eh
Nuclear Repulsion	1911.0783115	Eh
Dispersion correction	-0.016295663	Eh

Report data

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