nicosulfuron_CONF117_water

Title:	nicosulfuron_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428720
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF117_water
S	0.063496	-2.830519	-0.091268
O	-0.549302	-3.336149	-1.320222
O	-1.234216	-1.940888	0.530425
O	-2.968894	1.259159	0.576608
O	2.796691	-2.115527	0.706269
O	-0.462359	1.912825	-2.848235
O	3.480830	4.144638	-1.847688
N	-4.067278	-0.706971	0.830151
N	0.988290	-1.505211	-0.529514
N	-0.028442	-1.603315	2.448680
N	2.792098	-0.071788	-0.251575
N	1.131425	0.905765	-1.553948
N	3.139201	2.032981	-1.039881
C	-1.058027	-1.281436	1.703609
C	-1.988750	-0.295386	2.024545
C	-3.060588	0.139331	1.074298
C	-1.782291	0.388836	3.211199
C	-0.710085	0.048209	4.024412
C	0.141143	-0.951474	3.597300
C	-4.224891	-2.001628	1.458703
C	-5.073980	-0.392353	-0.163021
C	2.219518	-1.291389	0.026932
C	2.321367	0.998065	-0.984395
C	0.720774	1.955504	-2.258680
C	2.715183	3.071648	-1.746325
C	1.488435	3.097338	-2.399543
C	-1.278909	0.756671	-2.679179
C	4.740995	4.165164	-1.180763
H	-2.460966	1.179322	3.504151
H	0.594501	-0.748620	-1.111213
H	1.000175	-1.240003	4.189124
H	-3.998605	-2.812140	0.764543
H	-3.595405	-2.105174	2.337959
H	-5.258607	-2.115619	1.785885
H	-4.843214	0.539066	-0.669193
H	-6.056289	-0.303312	0.303393
H	-5.121395	-1.189463	-0.906903
H	3.714243	0.053751	0.144747
H	1.155123	3.950789	-2.971365
H	-0.796621	-0.141677	-3.065114
H	-2.179592	0.944821	-3.256577
H	-1.557297	0.612928	-1.634599
H	4.627650	4.068040	-0.101448
H	5.174843	5.134875	-1.408298
H	5.403908	3.381966	-1.546994
H	-0.533905	0.556793	4.960761

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	O3	1.691745
S1	N9	1.674439
S1	O2	1.463390
O3	C14	1.357306
O4	C16	1.228869
O5	C22	1.214014
O6	C27	1.425491
O6	C24	1.322573
O7	C28	1.425912
O7	C25	1.322043
N8	C21	1.448732
N8	C20	1.447776
N8	C16	1.337632
N9	C22	1.367945
N9	H30	1.032411
N10	C19	1.331534
N10	C14	1.311023
N11	C23	1.379565
N11	C22	1.375805
N11	H38	1.011525
N12	C24	1.329373
N12	C23	1.322449
N13	C25	1.325777
N13	C23	1.320221
C14	C15	1.393391
C15	C16	1.496925
C15	C17	1.385255
C17	C18	1.388153
C17	H29	1.082261
C18	C19	1.380717
C18	H46	1.080022
C19	H31	1.082331
C20	H32	1.090868
C20	H34	1.090234
C20	H33	1.086308
C21	H37	1.091326
C21	H36	1.091055
C21	H35	1.084898
C24	C26	1.383087
C25	C26	1.390059
C26	H39	1.080026
C27	H42	1.090555
C27	H40	1.090219
C27	H41	1.086287
C28	H43	1.089588
C28	H45	1.089485
C28	H44	1.086433

Solvation input


CPCM Dielectric	-0.05234419Eh
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	-1760.68109663	Eh
Nuclear Repulsion	3003.81794505	Eh
Electronic Energy	-4764.49904168	Eh
One Electron Energy	-8385.84248772	Eh
Two Electron Energy	3621.34344604	Eh
Potential Energy	-3515.10489745	Eh
Kinetic Energy	1754.42380082	Eh
Virial Ratio	2.00356658
Dispersion correction	-0.025467892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.85028	12.99163	-0.85865
y	9.00751	-7.41323	1.59427
z	1.24397	0.04650	1.29047
μ [Debye]			5.65189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68109663	Eh
Final Single Point Energy	-1760.70656452
CPCM Dielectric	-0.05234419	Eh
Nuclear Repulsion	3003.81794505	Eh
Dispersion correction	-0.025467892	Eh

Report data

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