halosulfuron_CONF13_gas

Title:	halosulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426697
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_CONF13_gas
Cl	4.450066	2.406815	-0.790472
S	1.248281	-1.809341	0.913081
O	1.123575	-1.389852	2.285378
O	1.602221	-3.164131	0.578776
O	2.318030	2.657371	1.340389
O	0.536019	1.313725	1.254313
O	0.415914	-1.894967	-1.929423
O	-5.761599	0.888338	-1.727442
O	-3.552482	0.478923	2.335305
N	3.392948	-1.167344	-0.704475
N	-0.197667	-1.410189	0.208331
N	4.178974	-0.172535	-1.086138
N	-1.632624	-1.020641	-1.575601
N	-3.694873	-0.073409	-1.651831
N	-2.576123	-0.279988	0.416027
C	2.410136	-0.741758	0.106018
C	2.571746	0.627200	0.269719
C	3.706868	0.905257	-0.508017
C	3.686968	-2.495015	-1.217989
C	1.690824	1.542017	1.005017
C	-0.401464	-1.479911	-1.144698
C	-2.675679	-0.433955	-0.892697
C	-4.711492	0.501180	-1.025604
C	-3.602229	0.300045	1.031131
C	1.554031	3.648309	2.014404
C	-4.731058	0.722485	0.346258
C	-5.753048	0.679108	-3.130606
C	-2.385925	0.072128	3.042911
H	-0.884401	-0.895117	0.772458
H	4.020013	-3.154061	-0.421449
H	2.809553	-2.915499	-1.696504
H	4.482391	-2.366321	-1.943491
H	-1.767241	-1.085179	-2.573548
H	2.229854	4.482733	2.178010
H	0.705356	3.978506	1.414708
H	1.185791	3.283687	2.973382
H	-5.565023	1.192768	0.843966
H	-4.931813	1.209441	-3.613885
H	-6.700088	1.072288	-3.491060
H	-5.679337	-0.379326	-3.382286
H	-1.497943	0.603322	2.700935
H	-2.215106	-1.002273	2.958987
H	-2.576751	0.319037	4.083554

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	1.699059
S2	C16	1.772284
S2	N11	1.657335
S2	O3	1.440389
S2	O4	1.439614
O5	C25	1.421249
O5	C20	1.322829
O6	C20	1.203262
O7	C21	1.206719
O8	C27	1.418703
O8	C23	1.321057
O9	C28	1.423743
O9	C24	1.317324
N10	C19	1.453566
N10	C16	1.343109
N10	N12	1.324065
N11	C21	1.370066
N11	H29	1.027201
N12	C18	1.311009
N13	C21	1.382882
N13	C22	1.377869
N13	H33	1.009052
N14	C23	1.325076
N14	C22	1.320997
N15	C24	1.329543
N15	C22	1.321505
C16	C17	1.388151
C17	C20	1.467507
C17	C18	1.403813
C19	H30	1.086157
C19	H31	1.084270
C19	H32	1.084257
C23	C26	1.389735
C24	C26	1.386276
C25	H35	1.090374
C25	H36	1.090041
C25	H34	1.086171
C26	H37	1.079063
C27	H38	1.090522
C27	H40	1.090440
C27	H39	1.086923
C28	H42	1.091128
C28	H41	1.089783
C28	H43	1.086424

Total SCF energy

	Value	Units
Total Energy	-2218.06552206	Eh
Nuclear Repulsion	3243.78522626	Eh
Electronic Energy	-5461.85074832	Eh
One Electron Energy	-9498.09046727	Eh
Two Electron Energy	4036.23971895	Eh
Potential Energy	-4429.35973230	Eh
Kinetic Energy	2211.29421024	Eh
Virial Ratio	2.00306215
Dispersion correction	-0.024819473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.93442	20.48558	-1.44884
y	0.78818	0.29685	1.08503
z	1.66447	-1.95987	-0.29540
μ [Debye]			4.66175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06552206	Eh
Final Single Point Energy	-2218.09034153
Nuclear Repulsion	3243.78522626	Eh
Dispersion correction	-0.024819473	Eh

Report data

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