imazosulfuron_CONF186_gas

Title:	imazosulfuron_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427233
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_CONF186_gas
Cl	1.123862	1.346049	-2.661830
S	1.452273	1.534145	0.785368
O	2.129971	1.521718	2.058343
O	1.054135	2.768700	0.154280
O	0.900996	-1.269014	1.629797
O	-5.718707	-1.888101	0.283273
O	-3.751083	2.183854	-0.774573
N	3.417138	-0.269056	-0.030047
N	3.150234	-0.297161	-2.256397
N	0.013832	0.693279	0.899416
N	-1.315705	-1.185263	1.204853
N	-3.515483	-1.536566	0.752967
N	-2.526661	0.539254	0.225124
C	2.388960	0.601671	-0.335274
C	3.849562	-0.781128	-1.237351
C	2.270795	0.527232	-1.712452
C	3.969201	-0.649600	1.155499
C	4.909528	-1.700344	-1.252312
C	4.993347	-1.541268	1.144710
C	5.476402	-2.073612	-0.069594
C	-0.051003	-0.619857	1.271843
C	-2.500009	-0.693173	0.705490
C	-4.664776	-1.092963	0.265080
C	-3.683661	0.967753	-0.269373
C	-4.822003	0.178646	-0.275617
C	-5.574219	-3.192770	0.822453
C	-2.577446	2.986801	-0.791680
H	3.556213	-0.222002	2.052045
H	5.238347	-2.084377	-2.206522
H	-0.831730	1.125722	0.511318
H	5.426399	-1.838285	2.087957
H	6.293406	-2.781349	-0.057431
H	-1.352618	-2.145240	1.513092
H	-5.762494	0.524300	-0.675868
H	-4.838448	-3.779017	0.271412
H	-6.551853	-3.657797	0.729145
H	-5.282395	-3.166482	1.872593
H	-2.219708	3.206676	0.215124
H	-2.865378	3.915948	-1.275057
H	-1.770732	2.522602	-1.360816

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	1.699187
S2	C14	1.732838
S2	N10	1.670082
S2	O4	1.442537
S2	O3	1.442184
O5	C21	1.206581
O6	C26	1.419068
O6	C23	1.320358
O7	C27	1.422125
O7	C24	1.318588
N8	C14	1.381477
N8	C15	1.380866
N8	C17	1.362023
N9	C15	1.327305
N9	C16	1.322465
N10	C21	1.366467
N10	H30	1.025964
N11	C21	1.386954
N11	C22	1.376260
N11	H33	1.008925
N12	C23	1.325025
N12	C22	1.320891
N13	C24	1.329206
N13	C22	1.323003
C14	C16	1.384241
C15	C18	1.403107
C17	C19	1.357963
C17	H28	1.075729
C18	C20	1.363634
C18	H29	1.079870
C19	C20	1.411122
C19	H31	1.079568
C20	H32	1.080988
C23	C25	1.390706
C24	C25	1.385118
C25	H34	1.078981
C26	H35	1.090271
C26	H37	1.090251
C26	H36	1.086612
C27	H40	1.090956
C27	H38	1.090860
C27	H39	1.086219

Total SCF energy

	Value	Units
Total Energy	-2104.50264148	Eh
Nuclear Repulsion	2951.23407550	Eh
Electronic Energy	-5055.73671698	Eh
One Electron Energy	-8756.01148187	Eh
Two Electron Energy	3700.27476489	Eh
Potential Energy	-4202.61894418	Eh
Kinetic Energy	2098.11630270	Eh
Virial Ratio	2.00304384
Dispersion correction	-0.022045134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.61126	11.72522	-0.88603
y	-10.40738	8.89570	-1.51168
z	7.25675	-6.96054	0.29621
μ [Debye]			4.51695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50264148	Eh
Final Single Point Energy	-2104.52468661
Nuclear Repulsion	2951.2340755	Eh
Dispersion correction	-0.022045134	Eh

Report data

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