imazosulfuron_CONF191_gas

Title:	imazosulfuron_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427228
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_CONF191_gas
Cl	1.177176	1.658573	-2.493207
S	1.460451	1.470360	0.959982
O	2.123740	1.324441	2.232057
O	1.058429	2.762950	0.461740
O	0.923398	-1.411356	1.491412
O	-3.719475	2.237275	-0.621784
O	-5.672793	-1.930900	-0.005080
N	3.445961	-0.223771	-0.022050
N	3.205062	-0.013201	-2.241522
N	0.028012	0.611363	0.964102
N	-1.288809	-1.298484	1.049256
N	-2.498344	0.508771	0.229648
N	-3.479260	-1.615468	0.531112
C	2.418163	0.672178	-0.244185
C	3.894060	-0.602468	-1.272261
C	2.315901	0.745374	-1.622736
C	3.985936	-0.728086	1.122220
C	4.956935	-1.512880	-1.373327
C	5.012742	-1.611699	1.027797
C	5.511127	-2.010063	-0.230898
C	-0.029771	-0.734530	1.192482
C	-2.469574	-0.765574	0.584271
C	-3.650782	0.977618	-0.238310
C	-4.624484	-1.131968	0.072376
C	-4.783000	0.186317	-0.341004
C	-2.549448	3.042615	-0.548573
C	-5.526691	-3.282543	0.401570
H	3.561698	-0.399677	2.054657
H	5.297718	-1.791725	-2.359384
H	-0.815401	1.075893	0.609889
H	5.435992	-2.007410	1.938726
H	6.329765	-2.713959	-0.284938
H	-1.322755	-2.285519	1.255494
H	-5.719655	0.564671	-0.720118
H	-1.734036	2.636969	-1.149095
H	-2.204481	3.167515	0.478728
H	-2.835991	4.012220	-0.945554
H	-4.781341	-3.806699	-0.197155
H	-6.500407	-3.740476	0.250141
H	-5.247057	-3.361202	1.452398

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	1.699514
S2	C14	1.733299
S2	N10	1.670262
S2	O4	1.442448
S2	O3	1.442019
O5	C21	1.206642
O6	C26	1.422285
O6	C23	1.318524
O7	C27	1.419031
O7	C24	1.320319
N8	C14	1.381462
N8	C15	1.381026
N8	C17	1.362079
N9	C15	1.327185
N9	C16	1.322475
N10	C21	1.366354
N10	H30	1.025963
N11	C21	1.386988
N11	C22	1.376376
N11	H33	1.008922
N12	C23	1.329254
N12	C22	1.323080
N13	C24	1.325047
N13	C22	1.320837
C14	C16	1.384275
C15	C18	1.403128
C17	C19	1.357946
C17	H28	1.075764
C18	C20	1.363622
C18	H29	1.079906
C19	C20	1.411168
C19	H31	1.079592
C20	H32	1.080999
C23	C25	1.385143
C24	C25	1.390642
C25	H34	1.078982
C26	H35	1.090904
C26	H36	1.090848
C26	H37	1.086202
C27	H38	1.090302
C27	H40	1.090239
C27	H39	1.086626

Total SCF energy

	Value	Units
Total Energy	-2104.50257438	Eh
Nuclear Repulsion	2951.92614244	Eh
Electronic Energy	-5056.42871682	Eh
One Electron Energy	-8757.39227822	Eh
Two Electron Energy	3700.96356140	Eh
Potential Energy	-4202.61735810	Eh
Kinetic Energy	2098.11478371	Eh
Virial Ratio	2.00304454
Dispersion correction	-0.022072496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.61341	11.73751	-0.87590
y	-11.28660	9.73821	-1.54840
z	5.84334	-5.73204	0.11130
μ [Debye]			4.53062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50257438	Eh
Final Single Point Energy	-2104.52464688
Nuclear Repulsion	2951.92614244	Eh
Dispersion correction	-0.022072496	Eh

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