halosulfuron_CONF3_gas

Title:	halosulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426692
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_CONF3_gas
Cl	4.419321	2.333922	0.515420
S	1.025180	-1.572216	-1.523197
O	1.454990	-2.944741	-1.577343
O	0.641968	-0.864459	-2.717667
O	1.925140	2.931479	-1.086373
O	0.212208	1.501828	-0.994270
O	0.745976	-2.311109	1.331187
O	-5.239798	0.417892	2.950571
O	-3.937200	0.804505	-1.487962
N	3.424004	-1.184935	-0.207839
N	-0.271187	-1.421425	-0.500454
N	4.250707	-0.256996	0.248465
N	-1.319879	-1.438406	1.571480
N	-3.279410	-0.519907	2.258317
N	-2.620593	-0.320826	0.000764
C	2.300986	-0.646852	-0.711157
C	2.407392	0.730969	-0.580211
C	3.661989	0.893448	0.028376
C	3.830264	-2.574017	-0.077128
C	1.389923	1.734536	-0.913238
C	-0.204736	-1.768408	0.823376
C	-2.454798	-0.726938	1.247265
C	-4.375717	0.171066	1.982187
C	-3.723534	0.373798	-0.261507
C	1.031648	4.003424	-1.355814
C	-4.666317	0.658863	0.713844
C	-4.953087	-0.065118	4.253242
C	-2.964280	0.538217	-2.492292
H	-1.051574	-0.823892	-0.799141
H	4.741307	-2.565948	0.510254
H	3.062388	-3.144156	0.433337
H	4.025931	-3.014238	-1.050527
H	-1.253407	-1.701770	2.543236
H	0.309546	4.136697	-0.549901
H	1.651199	4.891550	-1.439058
H	0.491006	3.847228	-2.289462
H	-5.562438	1.221550	0.502482
H	-5.782804	0.259866	4.875203
H	-4.022641	0.348692	4.642961
H	-4.885992	-1.153150	4.276209
H	-3.361418	0.974903	-3.404410
H	-2.821711	-0.532603	-2.644306
H	-2.004501	0.998089	-2.258449

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	1.698743
S2	C16	1.772960
S2	N11	1.658104
S2	O4	1.440323
S2	O3	1.439268
O5	C25	1.421264
O5	C20	1.322538
O6	C20	1.203217
O7	C21	1.206752
O8	C27	1.418610
O8	C23	1.321108
O9	C28	1.423433
O9	C24	1.317328
N10	C19	1.453163
N10	C16	1.343142
N10	N12	1.323904
N11	C21	1.370160
N11	H29	1.027260
N12	C18	1.310935
N13	C21	1.382789
N13	C22	1.378167
N13	H33	1.009004
N14	C23	1.324983
N14	C22	1.321012
N15	C24	1.329574
N15	C22	1.321431
C16	C17	1.388114
C17	C20	1.467412
C17	C18	1.403849
C19	H32	1.086087
C19	H31	1.084097
C19	H30	1.084012
C23	C26	1.389636
C24	C26	1.386150
C25	H34	1.090270
C25	H36	1.090133
C25	H35	1.086067
C26	H37	1.079038
C27	H39	1.090344
C27	H40	1.090341
C27	H38	1.086683
C28	H42	1.090912
C28	H43	1.089652
C28	H41	1.086449

Total SCF energy

	Value	Units
Total Energy	-2218.06541893	Eh
Nuclear Repulsion	3251.58210098	Eh
Electronic Energy	-5469.64751992	Eh
One Electron Energy	-9513.67722078	Eh
Two Electron Energy	4044.02970086	Eh
Potential Energy	-4429.36735347	Eh
Kinetic Energy	2211.30193453	Eh
Virial Ratio	2.00305860
Dispersion correction	-0.024970097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57698	20.22251	-1.35448
y	0.49070	0.47375	0.96445
z	2.61771	-1.82077	0.79694
μ [Debye]			4.68676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06541893	Eh
Final Single Point Energy	-2218.09038903
Nuclear Repulsion	3251.58210098	Eh
Dispersion correction	-0.024970097	Eh

Report data

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