azimsulfuron_CONF26_water

Title:	azimsulfuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427264
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_CONF26_water
S	-2.002454	0.800380	-1.288266
O	-2.649690	2.000575	-1.767915
O	-1.881190	-0.344091	-2.164953
O	-1.029617	2.746346	0.668635
O	5.554960	1.135996	1.108967
O	3.091928	-1.035876	-2.171980
N	-3.823958	0.916777	0.789609
N	-0.451242	1.145877	-0.831577
N	-4.283992	0.220192	1.812223
N	-1.760779	-3.182208	1.117695
N	-0.416493	-1.784052	0.081852
N	-0.631301	-3.733833	0.766218
N	1.137518	2.127075	0.550604
N	0.180270	-2.928281	0.149417
N	3.343717	1.646559	0.828105
N	2.098204	0.531340	-0.836985
C	-2.798632	0.275189	0.185204
C	-2.592109	-0.911563	0.871692
C	-3.559821	-0.879345	1.880029
C	-1.605757	-1.949299	0.675318
C	-4.446743	2.192675	0.481149
C	-0.173230	2.053562	0.156480
C	2.238253	1.394211	0.152531
C	-0.293955	-5.118466	1.025027
C	4.412055	0.946772	0.471200
C	3.178274	-0.160260	-1.185052
C	4.397261	0.005668	-0.551532
C	5.607039	2.081618	2.175335
C	1.845233	-1.193821	-2.848834
H	-3.739211	-1.608757	2.653248
H	0.299117	0.497208	-1.112821
H	-5.132090	2.409266	1.293156
H	-5.006175	2.139161	-0.448422
H	-3.704332	2.981027	0.424235
H	-1.108652	-5.570940	1.577411
H	0.617287	-5.167557	1.613833
H	-0.153402	-5.643881	0.085068
H	5.275679	-0.555809	-0.833297
H	6.627132	2.045863	2.547062
H	4.923105	1.818566	2.981364
H	5.387220	3.091115	1.829816
H	1.517405	-0.263333	-3.312291
H	1.070411	-1.567507	-2.180239
H	2.025666	-1.930275	-3.626750
H	1.306880	2.786233	1.299055

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	1.755232
S1	N8	1.653539
S1	O3	1.446755
S1	O2	1.445491
O4	C22	1.214764
O5	C28	1.426203
O5	C25	1.322416
O6	C29	1.427349
O6	C26	1.322190
N7	C21	1.452902
N7	C17	1.352122
N7	N9	1.320076
N8	C22	1.370197
N8	H31	1.030974
N9	C19	1.318333
N10	C20	1.319012
N10	N12	1.305200
N11	C20	1.339350
N11	N14	1.292266
N12	C24	1.448445
N12	N14	1.299232
N13	C23	1.381003
N13	C22	1.370693
N13	H45	1.011608
N15	C25	1.326058
N15	C23	1.319898
N16	C26	1.328914
N16	C23	1.320342
C17	C18	1.386470
C18	C20	1.445112
C18	C19	1.397944
C19	H30	1.078003
C21	H33	1.086246
C21	H32	1.084420
C21	H34	1.084395
C24	H36	1.086031
C24	H37	1.085974
C24	H35	1.083325
C25	C27	1.389920
C26	C27	1.383766
C27	H38	1.079938
C28	H41	1.089398
C28	H40	1.089332
C28	H39	1.086301
C29	H42	1.089987
C29	H43	1.089500
C29	H44	1.086312

Solvation input


CPCM Dielectric	-0.04542561Eh
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	-1826.99146574	Eh
Nuclear Repulsion	3205.94916410	Eh
Electronic Energy	-5032.94062984	Eh
One Electron Energy	-8877.60786786	Eh
Two Electron Energy	3844.66723802	Eh
Potential Energy	-3647.55268876	Eh
Kinetic Energy	1820.56122301	Eh
Virial Ratio	2.00353201
Dispersion correction	-0.025446194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45798	-7.12659	2.33139
y	-4.50512	2.56198	-1.94313
z	4.55577	-2.93900	1.61676
μ [Debye]			8.74063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99146574	Eh
Final Single Point Energy	-1827.01691194
CPCM Dielectric	-0.04542561	Eh
Nuclear Repulsion	3205.9491641	Eh
Dispersion correction	-0.025446194	Eh

Report data

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