imazosulfuron_CONF193_gas

Title:	imazosulfuron_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427226
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_CONF193_gas
Cl	1.227286	1.726233	-2.467638
S	1.461738	1.442801	0.982742
O	2.110462	1.267352	2.258450
O	1.059727	2.745786	0.512471
O	0.926598	-1.451031	1.451200
O	-3.716476	2.231409	-0.604631
O	-5.679290	-1.936791	-0.021598
N	3.469473	-0.213853	-0.017038
N	3.263081	0.061751	-2.232705
N	0.032953	0.578767	0.948969
N	-1.284120	-1.332101	1.003378
N	-2.493690	0.487987	0.213283
N	-3.479681	-1.636149	0.498726
C	2.438201	0.680557	-0.229193
C	3.941230	-0.550842	-1.270355
C	2.358322	0.795095	-1.606327
C	3.995417	-0.747890	1.120169
C	5.013738	-1.448679	-1.381253
C	5.031730	-1.619261	1.016165
C	5.554125	-1.975089	-0.245362
C	-0.025582	-0.770112	1.158775
C	-2.466553	-0.790312	0.553225
C	-3.648717	0.966777	-0.237706
C	-4.627254	-1.142892	0.056602
C	-4.784686	0.180901	-0.339379
C	-2.543760	3.032479	-0.529283
C	-5.535871	-3.293647	0.368044
H	3.553213	-0.451534	2.054835
H	5.372962	-1.694633	-2.369424
H	-0.808542	1.048546	0.597485
H	5.443863	-2.038549	1.921556
H	6.380183	-2.669619	-0.307037
H	-1.318932	-2.321449	1.198050
H	-5.723630	0.567117	-0.704622
H	-1.737563	2.637830	-1.149247
H	-2.184608	3.134593	0.495591
H	-2.833143	4.010980	-0.901613
H	-5.243839	-3.385779	1.414366
H	-4.801002	-3.815141	-0.245741
H	-6.513977	-3.744311	0.223459

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	1.699446
S2	C14	1.732998
S2	N10	1.670066
S2	O4	1.442407
S2	O3	1.441893
O5	C21	1.206569
O6	C26	1.422200
O6	C23	1.318529
O7	C27	1.418960
O7	C24	1.320292
N8	C14	1.381485
N8	C15	1.380913
N8	C17	1.362003
N9	C15	1.327130
N9	C16	1.322396
N10	C21	1.366353
N10	H30	1.025840
N11	C21	1.387046
N11	C22	1.376343
N11	H33	1.008919
N12	C23	1.329180
N12	C22	1.323006
N13	C24	1.325028
N13	C22	1.320923
C14	C16	1.384196
C15	C18	1.403098
C17	C19	1.357958
C17	H28	1.075626
C18	C20	1.363589
C18	H29	1.079823
C19	C20	1.411014
C19	H31	1.079532
C20	H32	1.080994
C23	C25	1.385050
C24	C25	1.390688
C25	H34	1.078972
C26	H35	1.090897
C26	H36	1.090772
C26	H37	1.086203
C27	H39	1.090285
C27	H38	1.090211
C27	H40	1.086598

Total SCF energy

	Value	Units
Total Energy	-2104.50262895	Eh
Nuclear Repulsion	2949.38435480	Eh
Electronic Energy	-5053.88698375	Eh
One Electron Energy	-8752.31046581	Eh
Two Electron Energy	3698.42348206	Eh
Potential Energy	-4202.62083782	Eh
Kinetic Energy	2098.11820887	Eh
Virial Ratio	2.00304293
Dispersion correction	-0.022014021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72455	11.84728	-0.87726
y	-11.44630	9.89551	-1.55079
z	5.67274	-5.58947	0.08327
μ [Debye]			4.53373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50262895	Eh
Final Single Point Energy	-2104.52464297
Nuclear Repulsion	2949.3843548	Eh
Dispersion correction	-0.022014021	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License