halosulfuron_CONF16_gas

Title:	halosulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426694
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_CONF16_gas
Cl	4.411249	2.416471	-0.666917
S	1.237084	-1.888774	0.860949
O	1.099034	-1.525933	2.248106
O	1.602053	-3.226694	0.474871
O	2.241617	2.585146	1.425849
O	0.486924	1.209546	1.301628
O	0.444616	-1.829533	-1.990525
O	-5.650313	1.123378	-1.742875
O	-3.562300	0.363868	2.333579
N	3.395185	-1.169935	-0.705114
N	-0.206246	-1.470031	0.160710
N	4.174188	-0.154774	-1.045117
N	-1.594854	-0.939157	-1.623764
N	-3.621363	0.083432	-1.683871
N	-2.564613	-0.301417	0.390744
C	2.397732	-0.781743	0.105943
C	2.540886	0.583275	0.314621
C	3.681508	0.898988	-0.440678
C	3.709356	-2.476412	-1.259389
C	1.639056	1.464330	1.065254
C	-0.382003	-1.448761	-1.198014
C	-2.634923	-0.363114	-0.927181
C	-4.633079	0.651789	-1.044207
C	-3.584709	0.274311	1.019444
C	1.451624	3.550076	2.107572
C	-4.679961	0.782535	0.338588
C	-5.614458	1.003504	-3.155983
C	-2.429282	-0.131782	3.038561
H	-0.895824	-0.976358	0.740375
H	4.518115	-2.316361	-1.963687
H	4.031234	-3.161477	-0.480454
H	2.844677	-2.885463	-1.770493
H	-1.707493	-0.935361	-2.626430
H	1.089038	3.166430	3.061286
H	2.106504	4.398589	2.282549
H	0.597243	3.866079	1.508626
H	-5.509479	1.249094	0.847094
H	-4.757114	1.522797	-3.585213
H	-6.532354	1.463368	-3.512256
H	-5.583471	-0.039421	-3.472921
H	-1.515869	0.391196	2.756615
H	-2.292270	-1.202898	2.883071
H	-2.639214	0.048476	4.089197

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	1.698959
S2	C16	1.772754
S2	N11	1.657975
S2	O3	1.440457
S2	O4	1.439545
O5	C25	1.421241
O5	C20	1.322625
O6	C20	1.203410
O7	C21	1.206797
O8	C27	1.418637
O8	C23	1.321097
O9	C28	1.423516
O9	C24	1.317374
N10	C19	1.453550
N10	C16	1.342914
N10	N12	1.324009
N11	C21	1.370209
N11	H29	1.027250
N12	C18	1.310914
N13	C21	1.382739
N13	C22	1.377968
N13	H33	1.008980
N14	C23	1.325054
N14	C22	1.321002
N15	C24	1.329407
N15	C22	1.321240
C16	C17	1.388277
C17	C20	1.467312
C17	C18	1.403984
C19	H31	1.086121
C19	H32	1.084537
C19	H30	1.084317
C23	C26	1.389753
C24	C26	1.386158
C25	H36	1.090211
C25	H34	1.090057
C25	H35	1.086029
C26	H37	1.079053
C27	H40	1.090460
C27	H38	1.090386
C27	H39	1.086710
C28	H42	1.090981
C28	H41	1.089643
C28	H43	1.086462

Total SCF energy

	Value	Units
Total Energy	-2218.06533570	Eh
Nuclear Repulsion	3250.51681168	Eh
Electronic Energy	-5468.58214738	Eh
One Electron Energy	-9511.55297610	Eh
Two Electron Energy	4042.97082872	Eh
Potential Energy	-4429.36476543	Eh
Kinetic Energy	2211.29942973	Eh
Virial Ratio	2.00305970
Dispersion correction	-0.024947421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.77757	20.34416	-1.43340
y	1.02467	0.10673	1.13139
z	1.43928	-1.71366	-0.27438
μ [Debye]			4.69372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0653357	Eh
Final Single Point Energy	-2218.09028312
Nuclear Repulsion	3250.51681168	Eh
Dispersion correction	-0.024947421	Eh

Report data

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