imazosulfuron_CONF192_octanol

Title:	imazosulfuron_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427215
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_octanol
Cl	1.053652	1.502278	-2.479568
S	1.468749	1.483176	0.937340
O	2.130763	1.377688	2.218047
O	1.099668	2.778388	0.411175
O	0.937342	-1.333485	1.545437
O	-3.731034	2.268308	-0.575198
O	-5.628531	-1.937981	-0.074124
N	3.452712	-0.237160	-0.024340
N	3.101549	-0.145115	-2.235984
N	0.024161	0.659359	0.972052
N	-1.270410	-1.264125	1.066726
N	-2.492139	0.539502	0.255450
N	-3.448149	-1.600854	0.507819
C	2.409790	0.643636	-0.244980
C	3.842723	-0.682800	-1.268729
C	2.240195	0.641688	-1.617153
C	4.054597	-0.673701	1.117206
C	4.900830	-1.595504	-1.375918
C	5.077228	-1.562415	1.020588
C	5.511916	-2.030917	-0.236270
C	-0.034343	-0.684750	1.220107
C	-2.452791	-0.739118	0.589540
C	-3.646029	1.001295	-0.216504
C	-4.593908	-1.126805	0.039425
C	-4.765020	0.197246	-0.349269
C	-2.572649	3.092868	-0.480810
C	-5.477090	-3.305259	0.297209
H	3.693707	-0.290630	2.055264
H	5.196942	-1.930535	-2.359392
H	-0.826086	1.122742	0.621040
H	5.550555	-1.903461	1.929111
H	6.329169	-2.736245	-0.292253
H	-1.296406	-2.253731	1.275748
H	-5.702500	0.570976	-0.734301
H	-2.879142	4.072709	-0.836941
H	-1.764802	2.726835	-1.115817
H	-2.223682	3.186256	0.548160
H	-4.712816	-3.803775	-0.299132
H	-6.440396	-3.769483	0.102834
H	-5.234274	-3.412349	1.354517

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	1.700664
S2	C14	1.728660
S2	N10	1.663344
S2	O4	1.445906
S2	O3	1.445545
O5	C21	1.212794
O6	C26	1.425014
O6	C23	1.319549
O7	C27	1.424876
O7	C24	1.319600
N8	C14	1.382812
N8	C15	1.378117
N8	C17	1.362337
N9	C15	1.331926
N9	C16	1.320584
N10	C21	1.368058
N10	H30	1.029977
N11	C22	1.378899
N11	C21	1.373704
N11	H33	1.011774
N12	C23	1.329457
N12	C22	1.322132
N13	C24	1.325473
N13	C22	1.319092
C14	C16	1.382615
C15	C18	1.401467
C17	C19	1.358279
C17	H28	1.075610
C18	C20	1.364481
C18	H29	1.080347
C19	C20	1.410014
C19	H31	1.079706
C20	H32	1.080983
C23	C25	1.384291
C24	C25	1.390494
C25	H34	1.080182
C26	H36	1.090794
C26	H37	1.090540
C26	H35	1.086672
C27	H40	1.090105
C27	H38	1.090071
C27	H39	1.086851

Solvation input


CPCM Dielectric	-0.03398414Eh
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	-2104.52840695	Eh
Nuclear Repulsion	2957.77307290	Eh
Electronic Energy	-5062.30147985	Eh
One Electron Energy	-8769.81111862	Eh
Two Electron Energy	3707.50963877	Eh
Potential Energy	-4202.60657637	Eh
Kinetic Energy	2098.07816942	Eh
Virial Ratio	2.00307436
Dispersion correction	-0.022152330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.16605	11.28305	-0.88300
y	-10.77427	8.62827	-2.14600
z	5.72233	-5.58296	0.13937
μ [Debye]			5.90903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52840695	Eh
Final Single Point Energy	-2104.55055928
CPCM Dielectric	-0.03398414	Eh
Nuclear Repulsion	2957.7730729	Eh
Dispersion correction	-0.022152330	Eh

Report data

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