imazosulfuron_CONF183_octanol

Title:	imazosulfuron_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427224
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_CONF183_octanol
Cl	0.663158	0.952441	-2.405519
S	1.458178	1.491428	0.877931
O	2.172841	1.477297	2.134182
O	1.098992	2.747703	0.258918
O	0.890447	-1.263459	1.713528
O	-3.735164	2.309340	-0.549663
O	-5.599383	-1.923969	-0.162061
N	3.414387	-0.296194	-0.027819
N	2.793420	-0.595139	-2.161530
N	0.000974	0.707764	1.032344
N	-1.306351	-1.203009	1.181447
N	-2.510551	0.587935	0.316498
N	-3.452469	-1.563120	0.520947
C	2.320065	0.514565	-0.261040
C	3.667979	-0.943511	-1.218729
C	1.987101	0.274682	-1.580597
C	4.172743	-0.510037	1.083606
C	4.743092	-1.838851	-1.301949
C	5.215518	-1.377106	1.009497
C	5.510501	-2.051130	-0.193640
C	-0.070247	-0.624437	1.342048
C	-2.471335	-0.691055	0.649194
C	-3.649140	1.040100	-0.199962
C	-4.581666	-1.100420	0.003119
C	-4.751657	0.223870	-0.385281
C	-2.601276	3.154275	-0.372288
C	-5.441334	-3.294271	0.195070
H	3.913599	0.026297	1.979571
H	4.930086	-2.336650	-2.242457
H	-0.851064	1.158172	0.666008
H	5.813683	-1.540314	1.893483
H	6.345061	-2.737099	-0.232895
H	-1.341881	-2.186194	1.417480
H	-5.676840	0.589439	-0.806349
H	-2.910314	4.137487	-0.716619
H	-1.753626	2.824321	-0.974275
H	-2.308077	3.224459	0.675713
H	-4.647822	-3.772087	-0.379815
H	-6.389446	-3.769948	-0.041979
H	-5.236465	-3.413767	1.258946

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	1.700788
S2	C14	1.730423
S2	N10	1.661751
S2	O4	1.445828
S2	O3	1.445375
O5	C21	1.212138
O6	C26	1.425159
O6	C23	1.319341
O7	C27	1.424868
O7	C24	1.319570
N8	C14	1.381761
N8	C15	1.378983
N8	C17	1.362387
N9	C15	1.332325
N9	C16	1.320690
N10	C21	1.369580
N10	H30	1.031037
N11	C22	1.379340
N11	C21	1.374224
N11	H33	1.011744
N12	C23	1.329500
N12	C22	1.322135
N13	C24	1.325641
N13	C22	1.318927
C14	C16	1.381897
C15	C18	1.401580
C17	C19	1.358190
C17	H28	1.075901
C18	C20	1.364671
C18	H29	1.080429
C19	C20	1.410270
C19	H31	1.079754
C20	H32	1.081011
C23	C25	1.384239
C24	C25	1.390502
C25	H34	1.080233
C26	H36	1.090765
C26	H37	1.090503
C26	H35	1.086634
C27	H38	1.090166
C27	H40	1.089992
C27	H39	1.086912

Solvation input


CPCM Dielectric	-0.03422923Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52759939	Eh
Nuclear Repulsion	2973.47887206	Eh
Electronic Energy	-5078.00647146	Eh
One Electron Energy	-8801.28479257	Eh
Two Electron Energy	3723.27832111	Eh
Potential Energy	-4202.60580411	Eh
Kinetic Energy	2098.07820471	Eh
Virial Ratio	2.00307395
Dispersion correction	-0.022541175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79669	10.09213	-0.70456
y	-8.79575	6.90910	-1.88665
z	5.68059	-5.50711	0.17348
μ [Debye]			5.13791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52759939	Eh
Final Single Point Energy	-2104.55014057
CPCM Dielectric	-0.03422923	Eh
Nuclear Repulsion	2973.47887206	Eh
Dispersion correction	-0.022541175	Eh

Report data

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