Triazophos_CONF39_water

Title:	Triazophos_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390002
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_CONF39_water
S	1.704843	-0.658538	-2.120321
P	2.080086	-0.424813	-0.261647
O	1.358287	0.864171	0.455681
O	1.673690	-1.663040	0.635139
O	3.577322	-0.109566	0.161761
N	-1.988014	0.851777	0.258242
N	-0.842622	0.160682	0.169342
N	-0.429694	2.310779	0.682812
C	-3.234383	0.251605	-0.024188
C	0.033857	1.086168	0.426387
C	1.882620	-1.721483	2.070817
C	4.527712	0.530019	-0.720002
C	-1.720180	2.122645	0.565978
C	-3.288377	-0.827617	-0.896478
C	-4.389295	0.753124	0.561214
C	-4.516109	-1.401957	-1.187237
C	-5.611611	0.178705	0.247673
C	3.063095	-2.598588	2.398361
C	4.245732	1.998721	-0.909113
C	-5.680418	-0.899576	-0.623278
H	2.007814	-0.720094	2.485276
H	0.961001	-2.132891	2.478563
H	5.491524	0.375065	-0.239952
H	4.537380	0.003627	-1.675460
H	-2.479320	2.880400	0.674312
H	-2.385584	-1.211318	-1.350999
H	-4.345144	1.574541	1.264193
H	3.153232	-2.677066	3.481968
H	2.934988	-3.605091	2.000651
H	3.995961	-2.186756	2.015560
H	4.210307	2.527365	0.042810
H	5.048206	2.434357	-1.504798
H	3.311017	2.171564	-1.442823
H	-4.559026	-2.242991	-1.866179
H	-6.512057	0.570957	0.700460
H	-6.636304	-1.347550	-0.858668

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	1.910524
P2	O3	1.642265
P2	O5	1.587568
P2	O4	1.581957
O3	C10	1.343226
O4	C11	1.451977
O5	C12	1.445620
N6	C9	1.411881
N6	C13	1.334744
N6	N7	1.340686
N7	C10	1.300312
N8	C13	1.309350
N8	C10	1.334281
C9	C15	1.388538
C9	C14	1.388714
C11	C18	1.506692
C11	H21	1.090977
C11	H22	1.088529
C12	H23	1.087838
C12	H24	1.090909
C12	C19	1.507435
C13	H25	1.078064
C14	H26	1.081134
C14	C16	1.386266
C15	H27	1.082060
C15	C17	1.386478
C16	H34	1.081731
C16	C20	1.387823
C17	C20	1.387797
C17	H35	1.081518
C18	H28	1.090178
C18	H29	1.089786
C18	H30	1.089211
C19	H33	1.090144
C19	H32	1.090222
C19	H31	1.089439
C20	H36	1.081576

Solvation input


CPCM Dielectric	-0.03361672Eh
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	-1596.59502124	Eh
Nuclear Repulsion	1902.50841266	Eh
Electronic Energy	-3499.10343390	Eh
One Electron Energy	-5973.26470191	Eh
Two Electron Energy	2474.16126801	Eh
Potential Energy	-3188.17367845	Eh
Kinetic Energy	1591.57865721	Eh
Virial Ratio	2.00315182
Dispersion correction	-0.015691230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84411	-6.81958	-0.97546
y	-2.40903	2.73885	0.32982
z	6.65102	-5.11681	1.53421
μ [Debye]			4.69656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59502124	Eh
Final Single Point Energy	-1596.61071247
CPCM Dielectric	-0.03361672	Eh
Nuclear Repulsion	1902.50841266	Eh
Dispersion correction	-0.015691230	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License