nicosulfuron_CONF124_gas

Title:	nicosulfuron_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428768
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_CONF124_gas
S	0.017076	-2.741086	-0.065347
O	-0.557274	-3.315225	-1.270991
O	-1.298150	-1.772677	0.460006
O	-3.469174	1.128565	0.531442
O	2.787434	-2.128929	0.654130
O	-0.368001	2.212305	-2.666132
O	3.844679	4.027787	-1.969363
N	-4.254978	-0.975692	0.827563
N	0.972130	-1.436813	-0.531243
N	-0.085611	-1.253343	2.325847
N	2.869084	-0.104360	-0.337673
N	1.212168	1.029401	-1.515413
N	3.352507	1.957571	-1.149143
C	-1.175539	-1.093064	1.613941
C	-2.226533	-0.241719	1.966237
C	-3.375430	0.027213	1.040410
C	-2.068886	0.485631	3.131674
C	-0.931413	0.308573	3.909826
C	0.032087	-0.573722	3.460189
C	-4.196989	-2.271179	1.458983
C	-5.301638	-0.818660	-0.155055
C	2.231821	-1.295097	-0.013892
C	2.444759	1.002838	-1.033554
C	0.851518	2.126748	-2.174734
C	2.981155	3.038623	-1.817400
C	1.715702	3.192619	-2.369821
C	-1.302687	1.178114	-2.385495
C	5.137266	3.889666	-1.402424
H	-2.835748	1.189090	3.429342
H	0.588744	-0.668700	-1.093956
H	0.943383	-0.742207	4.021116
H	-5.193754	-2.550375	1.805888
H	-3.849210	-3.040866	0.766682
H	-3.542840	-2.263230	2.326459
H	-6.282752	-0.952469	0.305847
H	-5.193406	-1.563037	-0.947452
H	-5.256570	0.172137	-0.594524
H	3.814390	-0.043149	0.009007
H	1.421699	4.082061	-2.905160
H	-2.227224	1.481334	-2.867852
H	-1.485114	1.076521	-1.315871
H	-0.983259	0.219764	-2.798628
H	5.665537	4.806433	-1.650747
H	5.673791	3.036688	-1.818897
H	5.094291	3.777215	-0.318646
H	-0.792584	0.853521	4.832241

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	1.715701
S1	N9	1.682354
S1	O2	1.453647
O3	C14	1.344795
O4	C16	1.216886
O5	C22	1.204257
O6	C27	1.421952
O6	C24	1.317581
O7	C28	1.418195
O7	C25	1.321821
N8	C21	1.444193
N8	C20	1.442339
N8	C16	1.350825
N9	C22	1.369145
N9	H30	1.026464
N10	C19	1.327580
N10	C14	1.311656
N11	C22	1.388810
N11	C23	1.374842
N11	H38	1.008731
N12	C24	1.330016
N12	C23	1.323697
N13	C25	1.324063
N13	C23	1.322453
C14	C15	1.397673
C15	C16	1.499815
C15	C17	1.382799
C17	C18	1.389502
C17	H29	1.082376
C18	C19	1.381648
C18	H46	1.080320
C19	H31	1.083276
C20	H33	1.092085
C20	H32	1.091711
C20	H34	1.086503
C21	H36	1.092568
C21	H35	1.092209
C21	H37	1.084824
C24	C26	1.385985
C25	C26	1.389336
C26	H39	1.078950
C27	H42	1.091397
C27	H41	1.089815
C27	H40	1.085992
C28	H45	1.090443
C28	H44	1.090358
C28	H43	1.086829

Total SCF energy

	Value	Units
Total Energy	-1760.65514761	Eh
Nuclear Repulsion	2984.67139127	Eh
Electronic Energy	-4745.32653888	Eh
One Electron Energy	-8346.43581517	Eh
Two Electron Energy	3601.10927629	Eh
Potential Energy	-3515.16803490	Eh
Kinetic Energy	1754.51288729	Eh
Virial Ratio	2.00350084
Dispersion correction	-0.025079875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.33377	12.92254	-0.41123
y	7.56805	-6.51035	1.05771
z	1.52792	-0.69683	0.83109
μ [Debye]			3.57533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65514761	Eh
Final Single Point Energy	-1760.68022749
Nuclear Repulsion	2984.67139127	Eh
Dispersion correction	-0.025079875	Eh

Report data

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