diclosulam_CONF60_octanol

Title:	diclosulam_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430458
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF60_octanol
Cl	-4.552769	-1.588523	1.022862
Cl	-0.948626	2.009433	-0.729932
S	-1.167851	-1.785860	-0.149627
F	4.901859	1.370274	-2.750593
O	3.488900	0.389636	1.427449
O	-1.250965	-1.876770	1.289694
O	-1.299312	-2.939508	-1.009530
N	2.205656	-0.151937	-0.326001
N	-2.275708	-0.676658	-0.635136
N	1.211883	-0.676354	0.404379
N	0.752423	-0.827074	-1.810218
N	4.220090	0.888676	-0.692315
C	0.397714	-1.051823	-0.541984
C	1.923627	-0.238430	-1.669217
C	3.359333	0.400735	0.139236
C	-2.785333	0.293105	0.244714
C	2.856502	0.286573	-2.577466
C	-3.860763	-0.014469	1.080059
C	-2.269875	1.588338	0.295879
C	3.959794	0.828778	-1.996235
C	4.696188	0.933124	2.016614
C	-4.394433	0.927338	1.943640
C	-2.800986	2.547126	1.141319
C	-3.858668	2.204221	1.967600
C	5.853976	-0.027681	1.923544
H	-2.368869	-0.538116	-1.637476
H	2.690466	0.258907	-3.643623
H	4.922449	1.893697	1.553234
H	4.416324	1.109429	3.052698
H	-5.224342	0.669306	2.586769
H	-2.389712	3.546714	1.160919
H	-4.274850	2.945232	2.636902
H	6.694038	0.391490	2.478637
H	5.609399	-0.991573	2.369976
H	6.182920	-0.187141	0.897564

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	C18	1.720404
Cl2	C19	1.724908
S3	O6	1.444582
S3	O7	1.444859
S3	C13	1.773062
S3	N9	1.641157
F4	C20	1.322785
O5	C15	1.294760
O5	C21	1.449151
N8	N10	1.340169
N8	C14	1.375227
N8	C15	1.361199
N9	C16	1.405096
N9	H26	1.016149
N10	C13	1.303630
N11	C14	1.318371
N11	C13	1.335945
N12	C20	1.330996
N12	C15	1.292465
C14	C17	1.403852
C16	C19	1.394971
C16	C18	1.396049
C17	H27	1.079363
C17	C20	1.359805
C18	C22	1.384766
C19	C23	1.384241
C21	H28	1.090236
C21	H29	1.087602
C21	C25	1.507409
C22	H30	1.081177
C22	C24	1.384936
C23	H31	1.081067
C23	C24	1.385285
C24	H32	1.081790
C25	H35	1.089159
C25	H34	1.090049
C25	H33	1.090659

Solvation input


CPCM Dielectric	-0.03848677Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40591950	Eh
Nuclear Repulsion	2803.39390612	Eh
Electronic Energy	-5222.79982561	Eh
One Electron Energy	-8902.68468559	Eh
Two Electron Energy	3679.88485997	Eh
Potential Energy	-4832.38314996	Eh
Kinetic Energy	2412.97723046	Eh
Virial Ratio	2.00266421
Dispersion correction	-0.019413812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96666	-16.72436	1.24230
y	6.59261	-3.27698	3.31563
z	12.95833	-12.47994	0.47839
μ [Debye]			9.08157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4059195	Eh
Final Single Point Energy	-2419.42533331
CPCM Dielectric	-0.03848677	Eh
Nuclear Repulsion	2803.39390612	Eh
Dispersion correction	-0.019413812	Eh

Report data

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