halosulfuron_CONF7_gas

Title:	halosulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426688
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_CONF7_gas
Cl	4.504678	2.324549	0.428840
S	1.012780	-1.556773	-1.487517
O	1.414784	-2.938829	-1.515548
O	0.628791	-0.867583	-2.692679
O	2.004274	2.936125	-1.158049
O	0.264815	1.542223	-1.019744
O	0.745477	-2.250853	1.380240
O	-5.341764	0.290311	2.940279
O	-3.958191	0.818770	-1.458876
N	3.436210	-1.188591	-0.214857
N	-0.267351	-1.361154	-0.453685
N	4.285607	-0.267496	0.213149
N	-1.326724	-1.390971	1.612454
N	-3.331498	-0.556408	2.274308
N	-2.631633	-0.285708	0.036500
C	2.315964	-0.639373	-0.712275
C	2.448814	0.738375	-0.608547
C	3.714339	0.889114	-0.020072
C	3.818575	-2.582555	-0.061004
C	1.447332	1.754024	-0.953543
C	-0.205391	-1.711381	0.869523
C	-2.478728	-0.713054	1.277602
C	-4.447643	0.097279	1.987142
C	-3.755212	0.370537	-0.236887
C	1.129820	4.019174	-1.444919
C	-4.729938	0.598134	0.721994
C	-5.064745	-0.207378	4.239577
C	-2.952772	0.613326	-2.445367
H	-1.044585	-0.762809	-0.757323
H	3.956693	-3.056524	-1.028171
H	4.757300	-2.577299	0.481708
H	3.063445	-3.119099	0.503460
H	-1.266892	-1.664993	2.581669
H	0.415406	4.183672	-0.637955
H	1.765790	4.893132	-1.550814
H	0.580758	3.853449	-2.371942
H	-5.642835	1.129350	0.501345
H	-4.946830	-1.291286	4.241763
H	-5.923896	0.064897	4.846693
H	-4.164734	0.240980	4.661383
H	-3.343671	1.059383	-3.355644
H	-2.768088	-0.447381	-2.621185
H	-2.015577	1.099716	-2.176528

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	1.699009
S2	C16	1.772262
S2	N11	1.657049
S2	O4	1.440433
S2	O3	1.439608
O5	C25	1.421253
O5	C20	1.322637
O6	C20	1.203158
O7	C21	1.206653
O8	C27	1.418665
O8	C23	1.321054
O9	C28	1.423460
O9	C24	1.317335
N10	C19	1.453619
N10	C16	1.343137
N10	N12	1.324039
N11	C21	1.370174
N11	H29	1.026794
N12	C18	1.310910
N13	C21	1.382750
N13	C22	1.377973
N13	H33	1.008982
N14	C23	1.324972
N14	C22	1.321052
N15	C24	1.329597
N15	C22	1.321491
C16	C17	1.388020
C17	C20	1.467492
C17	C18	1.403773
C19	H30	1.085880
C19	H32	1.084767
C19	H31	1.084329
C23	C26	1.389657
C24	C26	1.386126
C25	H34	1.090247
C25	H36	1.090094
C25	H35	1.086036
C26	H37	1.079008
C27	H40	1.090397
C27	H38	1.090305
C27	H39	1.086676
C28	H42	1.090926
C28	H43	1.089580
C28	H41	1.086450

Total SCF energy

	Value	Units
Total Energy	-2218.06552118	Eh
Nuclear Repulsion	3244.08910649	Eh
Electronic Energy	-5462.15462767	Eh
One Electron Energy	-9498.69982944	Eh
Two Electron Energy	4036.54520177	Eh
Potential Energy	-4429.36461398	Eh
Kinetic Energy	2211.29909280	Eh
Virial Ratio	2.00305993
Dispersion correction	-0.024828123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.82875	20.47588	-1.35288
y	0.37210	0.57966	0.95177
z	2.71208	-1.93002	0.78206
μ [Debye]			4.65069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06552118	Eh
Final Single Point Energy	-2218.0903493
Nuclear Repulsion	3244.08910649	Eh
Dispersion correction	-0.024828123	Eh

Report data

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