azimsulfuron_CONF29_water

Title:	azimsulfuron_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427261
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF29_water
S	-1.522889	1.533344	1.186518
O	-0.986720	1.056957	2.442135
O	-2.086859	2.860813	1.111466
O	-1.485188	1.953218	-1.713961
O	3.746695	0.017795	1.156155
O	4.790741	-0.060861	-3.365489
N	-3.944997	0.686579	0.148443
N	-0.268851	1.391633	0.116920
N	-4.657669	-0.401768	-0.075807
N	-1.743919	-3.074873	1.610597
N	-0.260486	-1.550134	1.055869
N	-0.516396	-3.469943	1.807499
N	0.662231	1.325044	-2.009136
N	0.380316	-2.583736	1.491816
N	2.197440	0.671419	-0.392843
N	2.721498	0.642455	-2.693066
C	-2.720132	0.376049	0.628803
C	-2.649246	-1.005194	0.716604
C	-3.899710	-1.427972	0.257297
C	-1.561121	-1.858133	1.136148
C	-4.542493	1.980178	-0.125928
C	-0.434456	1.584935	-1.227925
C	1.916059	0.857717	-1.669702
C	-0.166675	-4.757419	2.368260
C	3.413223	0.216738	-0.107548
C	3.929435	0.185609	-2.392739
C	4.349332	-0.054320	-1.089862
C	2.795231	0.315970	2.176957
C	4.395243	0.162929	-4.716364
H	-4.260634	-2.437934	0.148881
H	0.607642	0.951385	0.434835
H	-3.899215	2.576066	-0.763221
H	-4.752301	2.516567	0.795265
H	-5.475862	1.791588	-0.644224
H	0.582890	-5.233180	1.743598
H	-1.059041	-5.371160	2.398337
H	0.221919	-4.628528	3.374904
H	5.336660	-0.426511	-0.859905
H	2.505535	1.366719	2.163576
H	3.295449	0.100000	3.116648
H	1.909624	-0.312952	2.095008
H	3.543330	-0.456208	-4.995348
H	5.252537	-0.117188	-5.321950
H	4.155372	1.209928	-4.898531
H	0.508426	1.458275	-2.999984

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	C17	1.756066
S1	N8	1.654307
S1	O2	1.446028
S1	O3	1.444254
O4	C22	1.214867
O5	C28	1.426965
O5	C25	1.322016
O6	C29	1.425259
O6	C26	1.322436
N7	C21	1.451096
N7	C17	1.351839
N7	N9	1.320109
N8	C22	1.368722
N8	H31	1.031081
N9	C19	1.318543
N10	C20	1.318701
N10	N12	1.304478
N11	C20	1.339014
N11	N14	1.291902
N12	C24	1.447188
N12	N14	1.299658
N13	C23	1.380469
N13	C22	1.371334
N13	H45	1.011527
N15	C25	1.329006
N15	C23	1.320701
N16	C26	1.325902
N16	C23	1.319979
C17	C18	1.385845
C18	C20	1.444832
C18	C19	1.397628
C19	H30	1.077981
C21	H33	1.086430
C21	H34	1.084147
C21	H32	1.083989
C24	H37	1.086715
C24	H35	1.085541
C24	H36	1.083467
C25	C27	1.383732
C26	C27	1.389737
C27	H38	1.079918
C28	H39	1.090035
C28	H41	1.089293
C28	H40	1.086223
C29	H44	1.089463
C29	H42	1.089458
C29	H43	1.086348

Solvation input


CPCM Dielectric	-0.04509151Eh
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	-1826.99191868	Eh
Nuclear Repulsion	3198.68847785	Eh
Electronic Energy	-5025.68039652	Eh
One Electron Energy	-8863.08278587	Eh
Two Electron Energy	3837.40238935	Eh
Potential Energy	-3647.57138561	Eh
Kinetic Energy	1820.57946693	Eh
Virial Ratio	2.00352220
Dispersion correction	-0.025308924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83461	-6.00102	1.83359
y	-6.75392	4.12957	-2.62435
z	-3.77683	2.96110	-0.81573
μ [Debye]			8.39743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99191868	Eh
Final Single Point Energy	-1827.0172276
CPCM Dielectric	-0.04509151	Eh
Nuclear Repulsion	3198.68847785	Eh
Dispersion correction	-0.025308924	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License