imazosulfuron_CONF190_gas

Title:	imazosulfuron_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427229
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF190_gas
Cl	1.179383	1.662236	-2.502463
S	1.464084	1.479701	0.950892
O	2.127966	1.336044	2.222894
O	1.061681	2.771378	0.450617
O	0.927480	-1.401234	1.487217
O	-3.717393	2.244077	-0.627488
O	-5.670317	-1.922910	-0.001756
N	3.449315	-0.215908	-0.029155
N	3.207526	-0.008967	-2.248888
N	0.031674	0.620575	0.957180
N	-1.285099	-1.289105	1.046659
N	-2.495398	0.516870	0.225337
N	-3.476133	-1.606799	0.531417
C	2.421347	0.679548	-0.252355
C	3.896938	-0.596638	-1.278948
C	2.318483	0.750468	-1.630973
C	3.989828	-0.718249	1.115723
C	4.959854	-1.507116	-1.378923
C	5.016654	-1.601944	1.022352
C	5.514599	-2.002299	-0.235888
C	-0.025985	-0.724846	1.188208
C	-2.466275	-0.756930	0.581884
C	-3.648306	0.985012	-0.242148
C	-4.621922	-1.123870	0.073504
C	-4.780731	0.193665	-0.342148
C	-2.547303	3.049534	-0.556712
C	-5.523903	-3.273921	0.406852
H	3.565974	-0.388316	2.047797
H	5.300263	-1.787599	-2.364652
H	-0.812052	1.084550	0.602994
H	5.440344	-1.996081	1.933760
H	6.333186	-2.706316	-0.289100
H	-1.318945	-2.275795	1.254566
H	-5.717777	0.571449	-0.720863
H	-2.201322	3.176103	0.470041
H	-2.834228	4.018491	-0.954987
H	-1.732492	2.642913	-1.157385
H	-5.243120	-3.350904	1.457502
H	-4.779278	-3.799140	-0.191844
H	-6.497845	-3.731980	0.257254

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	C16	1.699519
S2	C14	1.733321
S2	N10	1.670310
S2	O4	1.442440
S2	O3	1.442001
O5	C21	1.206649
O6	C26	1.422280
O6	C23	1.318524
O7	C27	1.419024
O7	C24	1.320326
N8	C14	1.381441
N8	C15	1.381052
N8	C17	1.362074
N9	C15	1.327189
N9	C16	1.322482
N10	C21	1.366329
N10	H30	1.025960
N11	C21	1.387008
N11	C22	1.376373
N11	H33	1.008924
N12	C23	1.329246
N12	C22	1.323080
N13	C24	1.325042
N13	C22	1.320847
C14	C16	1.384268
C15	C18	1.403124
C17	C19	1.357942
C17	H28	1.075765
C18	C20	1.363626
C18	H29	1.079912
C19	C20	1.411170
C19	H31	1.079593
C20	H32	1.080998
C23	C25	1.385141
C24	C25	1.390642
C25	H34	1.078981
C26	H37	1.090901
C26	H35	1.090846
C26	H36	1.086198
C27	H39	1.090302
C27	H38	1.090244
C27	H40	1.086628

Total SCF energy

	Value	Units
Total Energy	-2104.50257812	Eh
Nuclear Repulsion	2951.84666031	Eh
Electronic Energy	-5056.34923842	Eh
One Electron Energy	-8757.23371805	Eh
Two Electron Energy	3700.88447963	Eh
Potential Energy	-4202.61723309	Eh
Kinetic Energy	2098.11465497	Eh
Virial Ratio	2.00304460
Dispersion correction	-0.022070482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.61344	11.73740	-0.87604
y	-11.27595	9.72805	-1.54789
z	5.87713	-5.76170	0.11543
μ [Debye]			4.53035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50257812	Eh
Final Single Point Energy	-2104.5246486
Nuclear Repulsion	2951.84666031	Eh
Dispersion correction	-0.022070482	Eh

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