diclosulam_CONF68_octanol

Title:	diclosulam_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430450
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_CONF68_octanol
Cl	-0.218810	-0.348657	2.112571
Cl	-4.698823	0.099067	-0.861178
S	-1.434785	-1.415034	-1.402093
F	5.552392	-1.113307	0.770627
O	2.607641	2.009241	-0.644629
O	-1.573779	-2.799490	-1.786780
O	-1.846790	-0.317389	-2.244043
N	1.989301	-0.141070	-0.583316
N	-2.210822	-1.251197	0.045771
N	0.749481	0.074011	-1.037803
N	1.078596	-2.127072	-0.607674
N	4.112268	0.431831	0.080432
C	0.276982	-1.143218	-1.021777
C	2.191572	-1.476871	-0.327658
C	2.955163	0.793753	-0.366348
C	-2.435511	0.019193	0.608955
C	3.448947	-1.876891	0.151509
C	-1.583598	0.562436	1.573377
C	-3.563449	0.759838	0.248657
C	4.334370	-0.858762	0.320248
C	3.546321	3.085202	-0.400555
C	-1.823363	1.801543	2.140355
C	-3.812708	2.005873	0.800264
C	-2.936215	2.521846	1.739623
C	3.547116	3.505083	1.047632
H	-2.081658	-2.031444	0.682743
H	3.673458	-2.910347	0.367142
H	4.538065	2.788134	-0.741286
H	3.189180	3.887764	-1.041904
H	-1.150502	2.200230	2.886675
H	-4.690345	2.564990	0.506550
H	-3.129852	3.492812	2.175048
H	2.547251	3.781727	1.382234
H	3.937506	2.729789	1.706070
H	4.186931	4.381977	1.152792

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	1.727272
Cl2	C19	1.719717
S3	N9	1.650874
S3	C13	1.774449
S3	O7	1.443417
S3	O6	1.443614
F4	C20	1.323334
O5	C15	1.294459
O5	C21	1.448580
N8	N10	1.337898
N8	C15	1.361565
N8	C14	1.375005
N9	H26	1.015481
N9	C16	1.407676
N10	C13	1.305817
N11	C14	1.319047
N11	C13	1.334929
N12	C15	1.292088
N12	C20	1.331342
C14	C17	1.403784
C16	C19	1.396644
C16	C18	1.396774
C17	C20	1.359792
C17	H27	1.079321
C18	C22	1.383596
C19	C23	1.385281
C21	C25	1.507828
C21	H28	1.089910
C21	H29	1.087651
C22	C24	1.384869
C22	H30	1.081058
C23	C24	1.384508
C23	H31	1.081262
C24	H32	1.081603
C25	H34	1.089507
C25	H33	1.090055
C25	H35	1.090580

Solvation input


CPCM Dielectric	-0.03838872Eh
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	-2419.40555291	Eh
Nuclear Repulsion	2856.15294474	Eh
Electronic Energy	-5275.55849765	Eh
One Electron Energy	-9007.85957725	Eh
Two Electron Energy	3732.30107960	Eh
Potential Energy	-4832.38060344	Eh
Kinetic Energy	2412.97505053	Eh
Virial Ratio	2.00266497
Dispersion correction	-0.020348861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66770	-9.92212	1.74557
y	20.93669	-18.18004	2.75666
z	6.12135	-3.33939	2.78195
μ [Debye]			10.89878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40555291	Eh
Final Single Point Energy	-2419.42590177
CPCM Dielectric	-0.03838872	Eh
Nuclear Repulsion	2856.15294474	Eh
Dispersion correction	-0.020348861	Eh

Report data

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