nicosulfuron_CONF74_gas

Title:	nicosulfuron_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428750
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_CONF74_gas
S	1.174421	-2.549867	1.419748
O	2.563849	-2.681355	1.006443
O	0.149701	-2.657705	0.053322
O	-2.825339	-0.120827	0.165251
O	-1.030464	-1.083093	2.692485
O	-0.618493	4.600213	-0.876936
O	3.167069	1.905816	-0.868420
N	-2.829465	-2.360956	-0.116117
N	1.007115	-0.898285	1.711021
N	1.246970	-1.444548	-1.545471
N	-0.461897	0.916969	1.795727
N	-0.530998	2.768836	0.475674
N	1.395548	1.410420	0.483021
C	0.132568	-1.682026	-0.886963
C	-1.058580	-0.976593	-1.100797
C	-2.315418	-1.128607	-0.294439
C	-1.017159	0.050327	-2.035601
C	0.147011	0.298784	-2.740811
C	1.252434	-0.485464	-2.458690
C	-2.501137	-3.522305	-0.906380
C	-3.912404	-2.534575	0.825442
C	-0.216997	-0.409906	2.110710
C	0.169845	1.723056	0.874987
C	0.041904	3.546946	-0.427816
C	1.954814	2.194200	-0.430841
C	1.311944	3.309076	-0.943590
C	-1.922573	4.842029	-0.369651
C	3.867803	0.811447	-0.287911
H	-1.901728	0.651868	-2.197436
H	1.619496	-0.259840	1.187325
H	2.188470	-0.330824	-2.983103
H	-3.416661	-3.940232	-1.332136
H	-1.846829	-3.271653	-1.736368
H	-2.019269	-4.295497	-0.306839
H	-3.890946	-1.748725	1.573722
H	-3.793705	-3.494569	1.328945
H	-4.886969	-2.522868	0.329649
H	-1.417173	1.191192	1.981862
H	1.767905	3.952458	-1.680192
H	-1.909062	5.034915	0.703397
H	-2.593564	4.004338	-0.561160
H	-2.280124	5.725285	-0.892222
H	3.368251	-0.142796	-0.462402
H	4.008761	0.949063	0.785164
H	4.839388	0.797562	-0.774421
H	0.202184	1.086003	-3.478695

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	1.711374
S1	N9	1.685394
S1	O2	1.455548
O3	C14	1.355131
O4	C16	1.219408
O5	C22	1.205559
O6	C27	1.420013
O6	C24	1.321819
O7	C28	1.423258
O7	C25	1.320683
N8	C21	1.445487
N8	C20	1.442583
N8	C16	1.347118
N9	C22	1.377213
N9	H30	1.028047
N10	C19	1.324327
N10	C14	1.316024
N11	C22	1.385564
N11	C23	1.377184
N11	H38	1.011136
N12	C24	1.322863
N12	C23	1.320715
N13	C25	1.327491
N13	C23	1.324283
C14	C15	1.400783
C15	C16	1.500987
C15	C17	1.389294
C17	C18	1.383598
C17	H29	1.081899
C18	C19	1.384412
C18	H46	1.080384
C19	H31	1.084014
C20	H32	1.092756
C20	H34	1.090629
C20	H33	1.086198
C21	H37	1.093492
C21	H36	1.090501
C21	H35	1.085331
C24	C26	1.391261
C25	C26	1.385331
C26	H39	1.079084
C27	H40	1.090330
C27	H41	1.090243
C27	H42	1.086768
C28	H43	1.091137
C28	H44	1.091007
C28	H45	1.086675

Total SCF energy

	Value	Units
Total Energy	-1760.64922593	Eh
Nuclear Repulsion	3201.56327441	Eh
Electronic Energy	-4962.21250035	Eh
One Electron Energy	-8780.41757680	Eh
Two Electron Energy	3818.20507646	Eh
Potential Energy	-3515.13444054	Eh
Kinetic Energy	1754.48521460	Eh
Virial Ratio	2.00351329
Dispersion correction	-0.033819938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.10543	10.52250	-0.58293
y	3.29016	-2.38495	0.90521
z	-8.06443	6.80566	-1.25877
μ [Debye]			4.21028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.64922593	Eh
Final Single Point Energy	-1760.68304587
Nuclear Repulsion	3201.56327441	Eh
Dispersion correction	-0.033819938	Eh

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