halosulfuron_CONF12_gas

Title:	halosulfuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426698
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF12_gas
Cl	4.550218	2.320213	0.221135
S	0.979548	-1.586846	-1.485992
O	1.375926	-2.970731	-1.496983
O	0.561461	-0.922540	-2.694099
O	2.001870	2.907784	-1.296402
O	0.260814	1.527438	-1.068342
O	0.799667	-2.206749	1.406232
O	-5.211695	0.435573	3.088023
O	-3.971609	0.813905	-1.369031
N	3.440034	-1.201240	-0.292198
N	-0.267742	-1.362861	-0.418755
N	4.308039	-0.274967	0.083736
N	-1.258375	-1.325359	1.680692
N	-3.233051	-0.452005	2.382201
N	-2.605682	-0.256533	0.115430
C	2.309153	-0.657892	-0.771356
C	2.453143	0.721214	-0.708787
C	3.737321	0.878892	-0.164031
C	3.817739	-2.593182	-0.110643
C	1.445839	1.734061	-1.045018
C	-0.164185	-1.675675	0.911297
C	-2.415075	-0.646866	1.363573
C	-4.351640	0.204949	2.112301
C	-3.731533	0.402539	-0.140901
C	1.123699	3.989010	-1.578504
C	-4.670662	0.671030	0.842637
C	-4.899962	-0.032423	4.390515
C	-3.003370	0.564775	-2.382268
H	-1.051840	-0.767942	-0.712375
H	4.751745	-2.580633	0.439995
H	3.057146	-3.117975	0.456724
H	3.963423	-3.084006	-1.068585
H	-1.168661	-1.570378	2.655340
H	0.434802	4.172982	-0.753797
H	1.759754	4.857640	-1.721119
H	0.546052	3.807481	-2.484972
H	-5.584955	1.205408	0.635882
H	-4.804517	-1.118258	4.418330
H	-5.731994	0.274341	5.018514
H	-3.976883	0.407349	4.769090
H	-2.834878	-0.503146	-2.528198
H	-2.052907	1.050404	-2.163165
H	-3.421979	0.983746	-3.293104

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.698988
S2	C16	1.772430
S2	N11	1.656773
S2	O4	1.440702
S2	O3	1.439574
O5	C25	1.421202
O5	C20	1.322872
O6	C20	1.203130
O7	C21	1.206653
O8	C27	1.418691
O8	C23	1.320952
O9	C28	1.423447
O9	C24	1.317255
N10	C19	1.453659
N10	C16	1.343023
N10	N12	1.323911
N11	C21	1.370261
N11	H29	1.027108
N12	C18	1.310915
N13	C21	1.382730
N13	C22	1.377996
N13	H33	1.008971
N14	C23	1.325019
N14	C22	1.320855
N15	C24	1.329519
N15	C22	1.321572
C16	C17	1.388013
C17	C20	1.467505
C17	C18	1.403829
C19	H32	1.086179
C19	H31	1.084350
C19	H30	1.084309
C23	C26	1.389623
C24	C26	1.386145
C25	H34	1.090214
C25	H36	1.090098
C25	H35	1.086012
C26	H37	1.078999
C27	H38	1.090377
C27	H40	1.090318
C27	H39	1.086630
C28	H41	1.090936
C28	H42	1.089597
C28	H43	1.086459

Total SCF energy

	Value	Units
Total Energy	-2218.06546011	Eh
Nuclear Repulsion	3244.98081897	Eh
Electronic Energy	-5463.04627908	Eh
One Electron Energy	-9500.48128595	Eh
Two Electron Energy	4037.43500686	Eh
Potential Energy	-4429.36562656	Eh
Kinetic Energy	2211.30016645	Eh
Virial Ratio	2.00305942
Dispersion correction	-0.024848378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74670	20.41244	-1.33426
y	0.57006	0.40619	0.97626
z	3.41051	-2.60127	0.80924
μ [Debye]			4.67871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06546011	Eh
Final Single Point Energy	-2218.09030849
Nuclear Repulsion	3244.98081897	Eh
Dispersion correction	-0.024848378	Eh

Report data

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