amidosulfuron_CONF154_water

Title:	amidosulfuron_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429007
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF154_water
S	2.196708	0.780909	1.753353
S	2.308873	-0.673546	-0.764644
O	2.274881	2.189876	2.081180
O	0.908274	0.116997	1.767603
O	2.301451	-1.890431	0.012798
O	3.098500	-0.585504	-1.965936
O	1.050642	1.628655	-2.110803
O	-5.402063	0.801208	-0.171549
O	-2.452543	-2.624997	0.880799
N	2.792999	0.622243	0.179575
N	0.722087	-0.380859	-1.093677
N	-1.048257	1.060773	-1.505263
N	-3.222883	0.934263	-0.849777
N	-1.734931	-0.818089	-0.321610
C	3.976111	1.392731	-0.227952
C	3.349442	-0.109464	2.752513
C	0.298837	0.824165	-1.604416
C	-2.040570	0.349581	-0.858937
C	-4.190600	0.275395	-0.226496
C	-2.712291	-1.462104	0.309411
C	-3.997142	-0.955460	0.389352
C	-5.636286	2.071540	-0.775767
C	-1.117204	-3.126595	0.848502
H	4.879914	0.788721	-0.209803
H	4.100005	2.222975	0.460351
H	3.823185	1.814231	-1.216273
H	3.353594	-1.155279	2.457101
H	4.340523	0.324006	2.636795
H	3.027806	-0.016291	3.788885
H	-1.344585	1.942361	-1.903163
H	-4.792644	-1.477778	0.899696
H	-6.682698	2.294823	-0.588323
H	-5.019029	2.849986	-0.329156
H	-5.463278	2.044755	-1.850937
H	-1.145468	-4.071905	1.382704
H	-0.779056	-3.308411	-0.171634
H	-0.425961	-2.454725	1.357498
H	0.011564	-0.941842	-0.592700

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	C16	1.766318
S1	N10	1.690419
S1	O4	1.449498
S1	O3	1.448713
S2	N10	1.674812
S2	N11	1.646760
S2	O5	1.444050
S2	O6	1.440265
O7	C17	1.211958
O8	C22	1.426073
O8	C19	1.321795
O9	C23	1.426805
O9	C20	1.321466
N10	C15	1.469518
N11	C17	1.375528
N11	H38	1.034661
N12	C18	1.381382
N12	C17	1.371305
N12	H30	1.011599
N13	C19	1.326297
N13	C18	1.319015
N14	C20	1.329728
N14	C18	1.321207
C15	H24	1.087206
C15	H25	1.085549
C15	H26	1.085277
C16	H29	1.089127
C16	H28	1.087901
C16	H27	1.086745
C19	C21	1.389856
C20	C21	1.383445
C21	H31	1.079857
C22	H34	1.089330
C22	H33	1.089241
C22	H32	1.086264
C23	H37	1.090093
C23	H36	1.089990
C23	H35	1.086178

Solvation input


CPCM Dielectric	-0.04753061Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1948.89486937	Eh
Nuclear Repulsion	2614.08079875	Eh
Electronic Energy	-4562.97566811	Eh
One Electron Energy	-7877.05987284	Eh
Two Electron Energy	3314.08420472	Eh
Potential Energy	-3891.36798168	Eh
Kinetic Energy	1942.47311231	Eh
Virial Ratio	2.00330597
Dispersion correction	-0.022041299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75540	1.15528	-0.60012
y	0.43999	-0.77342	-0.33342
z	5.59588	-4.13639	1.45949
μ [Debye]			4.09965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89486937	Eh
Final Single Point Energy	-1948.91691067
CPCM Dielectric	-0.04753061	Eh
Nuclear Repulsion	2614.08079875	Eh
Dispersion correction	-0.022041299	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License