halosulfuron_CONF2_gas

Title:	halosulfuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426693
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_CONF2_gas
Cl	4.445908	2.325544	0.449741
S	1.011480	-1.585098	-1.516712
O	1.434419	-2.960518	-1.557475
O	0.616797	-0.893352	-2.716912
O	1.921728	2.927117	-1.093866
O	0.214550	1.490151	-1.015253
O	0.769020	-2.275673	1.353944
O	-5.219252	0.447518	2.982576
O	-3.941685	0.792475	-1.466751
N	3.430828	-1.193429	-0.244521
N	-0.270115	-1.416072	-0.479863
N	4.266466	-0.265363	0.195396
N	-1.295096	-1.400329	1.603151
N	-3.255801	-0.484498	2.291238
N	-2.611187	-0.308058	0.027851
C	2.301146	-0.655152	-0.732015
C	2.411837	0.723222	-0.607257
C	3.676219	0.885316	-0.018846
C	3.833747	-2.583277	-0.107623
C	1.391404	1.726385	-0.931350
C	-0.187727	-1.741686	0.848418
C	-2.435770	-0.698626	1.278001
C	-4.358385	0.195517	2.012709
C	-3.719738	0.376495	-0.236753
C	1.023678	3.996193	-1.360085
C	-4.659185	0.666416	0.740309
C	-4.921025	-0.015302	4.289981
C	-2.970212	0.524085	-2.472080
H	-1.055027	-0.824204	-0.778685
H	4.771647	-2.570886	0.436411
H	3.086067	-3.137787	0.449352
H	3.979773	-3.043136	-1.080451
H	-1.218731	-1.650542	2.577624
H	0.299830	4.123297	-0.554764
H	1.639290	4.887389	-1.439135
H	0.485019	3.841019	-2.294969
H	-5.559949	1.221084	0.527619
H	-3.993412	0.413932	4.669725
H	-4.841673	-1.102116	4.326748
H	-5.751373	0.308649	4.911642
H	-3.372581	0.951472	-3.386303
H	-2.822163	-0.547054	-2.616622
H	-2.012335	0.990860	-2.244771

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	1.698897
S2	C16	1.773073
S2	N11	1.657140
S2	O4	1.440405
S2	O3	1.439555
O5	C25	1.421369
O5	C20	1.322654
O6	C20	1.203259
O7	C21	1.206675
O8	C27	1.418608
O8	C23	1.321075
O9	C28	1.423545
O9	C24	1.317268
N10	C19	1.453534
N10	C16	1.342972
N10	N12	1.324056
N11	C21	1.370089
N11	H29	1.027467
N12	C18	1.310860
N13	C21	1.382900
N13	C22	1.378132
N13	H33	1.008978
N14	C23	1.325025
N14	C22	1.320966
N15	C24	1.329479
N15	C22	1.321435
C16	C17	1.388428
C17	C20	1.467193
C17	C18	1.403981
C19	H32	1.085904
C19	H31	1.084771
C19	H30	1.084335
C23	C26	1.389686
C24	C26	1.386097
C25	H34	1.090254
C25	H36	1.090064
C25	H35	1.086028
C26	H37	1.079013
C27	H38	1.090373
C27	H39	1.090327
C27	H40	1.086685
C28	H42	1.090940
C28	H43	1.089530
C28	H41	1.086446

Total SCF energy

	Value	Units
Total Energy	-2218.06536404	Eh
Nuclear Repulsion	3252.17331637	Eh
Electronic Energy	-5470.23868041	Eh
One Electron Energy	-9514.86582342	Eh
Two Electron Energy	4044.62714301	Eh
Potential Energy	-4429.36736493	Eh
Kinetic Energy	2211.30200090	Eh
Virial Ratio	2.00305854
Dispersion correction	-0.024987223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60415	20.25504	-1.34911
y	0.57737	0.40154	0.97891
z	2.85224	-2.04303	0.80922
μ [Debye]			4.70966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06536404	Eh
Final Single Point Energy	-2218.09035126
Nuclear Repulsion	3252.17331637	Eh
Dispersion correction	-0.024987223	Eh

Report data

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