diclosulam_CONF72_octanol

Title:	diclosulam_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430445
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_CONF72_octanol
Cl	-4.449743	-1.269244	1.293431
Cl	-0.670985	1.901027	-0.890890
S	-1.392664	-1.890814	-0.540764
F	5.132806	0.778214	-2.511747
O	3.034191	0.366720	1.474016
O	-1.474978	-2.326807	0.832903
O	-1.681366	-2.763302	-1.654365
N	2.028809	-0.371383	-0.384104
N	-2.368433	-0.573561	-0.707381
N	0.930601	-0.818805	0.238072
N	0.788290	-1.164177	-1.998567
N	4.104626	0.598940	-0.547232
C	0.250777	-1.269413	-0.781644
C	1.945424	-0.586419	-1.738938
C	3.108729	0.228462	0.188968
C	-2.510793	0.351799	0.341048
C	3.025540	-0.191912	-2.542847
C	-3.433834	0.117740	1.362576
C	-1.768396	1.533599	0.390850
C	4.052873	0.378887	-1.859494
C	4.109191	1.039440	2.176903
C	-3.577039	1.003401	2.417356
C	-1.912556	2.436980	1.428965
C	-2.809040	2.155444	2.446462
C	3.949402	2.537411	2.125943
H	-2.502107	-0.253063	-1.662528
H	3.022603	-0.340058	-3.611936
H	4.022968	0.668207	3.195391
H	5.067625	0.716101	1.771622
H	-4.289493	0.800294	3.204561
H	-1.329767	3.347391	1.445693
H	-2.920882	2.850664	3.267218
H	2.984176	2.849046	2.525123
H	4.726004	2.989430	2.743923
H	4.058824	2.932465	1.116328

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	1.720633
Cl2	C19	1.726897
S3	O6	1.443547
S3	O7	1.443846
S3	C13	1.773432
S3	N9	1.647738
F4	C20	1.323311
O5	C15	1.294612
O5	C21	1.449906
N8	N10	1.339160
N8	C15	1.361783
N8	C14	1.374325
N9	C16	1.405618
N9	H26	1.016314
N10	C13	1.305768
N11	C14	1.319155
N11	C13	1.334502
N12	C20	1.331590
N12	C15	1.292693
C14	C17	1.403052
C16	C19	1.396526
C16	C18	1.396534
C17	C20	1.359484
C17	H27	1.079309
C18	C22	1.384725
C19	C23	1.383677
C21	H28	1.087459
C21	H29	1.089677
C21	C25	1.507331
C22	H30	1.080988
C22	C24	1.384873
C23	H31	1.081097
C23	C24	1.385008
C24	H32	1.081425
C25	H35	1.089662
C25	H33	1.090010
C25	H34	1.090565

Solvation input


CPCM Dielectric	-0.03883256Eh
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	-2419.40598971	Eh
Nuclear Repulsion	2847.64277639	Eh
Electronic Energy	-5267.04876610	Eh
One Electron Energy	-8990.91656096	Eh
Two Electron Energy	3723.86779485	Eh
Potential Energy	-4832.38115423	Eh
Kinetic Energy	2412.97516452	Eh
Virial Ratio	2.00266510
Dispersion correction	-0.020151493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.05571	-12.38691	1.66880
y	13.91110	-10.22630	3.68479
z	14.95672	-13.68999	1.26673
μ [Debye]			10.77412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40598971	Eh
Final Single Point Energy	-2419.4261412
CPCM Dielectric	-0.03883256	Eh
Nuclear Repulsion	2847.64277639	Eh
Dispersion correction	-0.020151493	Eh

Report data

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