imazosulfuron_CONF192_gas

Title:	imazosulfuron_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427227
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_CONF192_gas
Cl	1.164885	1.651890	-2.496700
S	1.465342	1.478995	0.955933
O	2.134471	1.338310	2.225425
O	1.060763	2.769597	0.454768
O	0.931507	-1.402608	1.493561
O	-3.712978	2.242866	-0.618188
O	-5.659361	-1.931588	-0.022943
N	3.446339	-0.218808	-0.028478
N	3.193981	-0.018855	-2.247568
N	0.032873	0.619597	0.969700
N	-1.281011	-1.292299	1.051652
N	-2.491718	0.514335	0.232720
N	-3.468789	-1.613040	0.523704
C	2.417508	0.676043	-0.249578
C	3.888167	-0.603373	-1.279154
C	2.308282	0.742977	-1.627838
C	3.991999	-0.717727	1.115352
C	4.950552	-1.514204	-1.381171
C	5.018566	-1.601497	1.020012
C	5.510598	-2.005820	-0.239197
C	-0.022653	-0.726662	1.195902
C	-2.461209	-0.761039	0.583360
C	-3.643158	0.982158	-0.238479
C	-4.613201	-1.130587	0.061837
C	-4.773041	0.188553	-0.348358
C	-2.544874	3.050327	-0.537629
C	-5.512427	-3.284091	0.380303
H	3.572354	-0.385074	2.048305
H	5.286313	-1.797992	-2.367495
H	-0.811689	1.082498	0.615758
H	5.446441	-1.992831	1.930635
H	6.329217	-2.709668	-0.294007
H	-1.313712	-2.279890	1.255436
H	-5.708993	0.565797	-0.730257
H	-2.831501	4.020340	-0.933477
H	-1.725902	2.647865	-1.135367
H	-2.204969	3.173244	0.491590
H	-4.763103	-3.804973	-0.216264
H	-6.484433	-3.743521	0.222696
H	-5.237859	-3.365342	1.432273

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	1.699530
S2	C14	1.733381
S2	N10	1.670545
S2	O4	1.442395
S2	O3	1.441921
O5	C21	1.206617
O6	C26	1.422304
O6	C23	1.318499
O7	C27	1.418965
O7	C24	1.320319
N8	C14	1.381353
N8	C15	1.381048
N8	C17	1.361988
N9	C15	1.327170
N9	C16	1.322466
N10	C21	1.366259
N10	H30	1.026079
N11	C21	1.387162
N11	C22	1.376373
N11	H33	1.008927
N12	C23	1.329173
N12	C22	1.323049
N13	C24	1.325051
N13	C22	1.320864
C14	C16	1.384201
C15	C18	1.403097
C17	C19	1.357932
C17	H28	1.075714
C18	C20	1.363614
C18	H29	1.079864
C19	C20	1.411092
C19	H31	1.079562
C20	H32	1.080992
C23	C25	1.385106
C24	C25	1.390661
C25	H34	1.078965
C26	H36	1.090863
C26	H37	1.090842
C26	H35	1.086175
C27	H38	1.090274
C27	H40	1.090243
C27	H39	1.086606

Total SCF energy

	Value	Units
Total Energy	-2104.50254944	Eh
Nuclear Repulsion	2952.95304989	Eh
Electronic Energy	-5057.45559933	Eh
One Electron Energy	-8759.44411558	Eh
Two Electron Energy	3701.98851625	Eh
Potential Energy	-4202.61947410	Eh
Kinetic Energy	2098.11692466	Eh
Virial Ratio	2.00304350
Dispersion correction	-0.022097340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.55030	11.67923	-0.87107
y	-11.26244	9.71500	-1.54745
z	5.83386	-5.72168	0.11218
μ [Debye]			4.52264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50254944	Eh
Final Single Point Energy	-2104.52464678
Nuclear Repulsion	2952.95304989	Eh
Dispersion correction	-0.022097340	Eh

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