diclosulam_CONF69_water

Title:	diclosulam_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430423
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_CONF69_water
Cl	-0.428353	0.959534	1.916320
Cl	-4.710896	-0.716699	-0.905542
S	-1.300640	-1.922943	-0.500175
F	5.269797	0.025779	1.991709
O	2.715070	1.484577	-1.451161
O	-1.378795	-3.326878	-0.164644
O	-1.669029	-1.423344	-1.805558
N	2.026672	-0.246968	-0.215413
N	-2.203499	-1.113654	0.619029
N	0.866254	-0.404987	-0.862616
N	1.060565	-1.909837	0.827914
N	4.034464	0.755777	0.290122
C	0.360252	-1.394558	-0.181160
C	2.137788	-1.151368	0.810200
C	2.981787	0.696133	-0.458794
C	-2.552802	0.234045	0.408455
C	3.284693	-1.105875	1.614562
C	-1.808441	1.291954	0.934249
C	-3.701099	0.548153	-0.320825
C	4.162068	-0.122569	1.284466
C	3.668495	2.510891	-1.826669
C	-2.165804	2.610689	0.716029
C	-4.068170	1.862423	-0.555819
C	-3.291210	2.887156	-0.041995
C	4.776785	1.955138	-2.684077
H	-2.072282	-1.428738	1.577242
H	3.433797	-1.791336	2.434445
H	3.066795	3.227206	-2.380357
H	4.046180	3.000170	-0.929777
H	-1.572039	3.412277	1.132247
H	-4.957374	2.084485	-1.128693
H	-3.573570	3.914915	-0.223151
H	5.406366	2.783672	-3.009333
H	5.408451	1.250523	-2.145532
H	4.383770	1.466339	-3.574913

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	1.726155
Cl2	C19	1.720882
S3	O6	1.445587
S3	C13	1.771870
S3	O7	1.445453
S3	N9	1.650067
F4	C20	1.322597
O5	C21	1.450292
O5	C15	1.295212
N8	N10	1.338063
N8	C14	1.371921
N8	C15	1.364155
N9	H26	1.017186
N9	C16	1.408065
N10	C13	1.303714
N11	C14	1.317573
N11	C13	1.331984
N12	C20	1.332852
N12	C15	1.293275
C14	C17	1.401592
C16	C19	1.396101
C16	C18	1.396318
C17	C20	1.358544
C17	H27	1.079026
C18	C22	1.383615
C19	C23	1.384655
C21	H29	1.089245
C21	C25	1.507421
C21	H28	1.087070
C22	H30	1.080897
C22	C24	1.384765
C23	H31	1.080824
C23	C24	1.384832
C24	H32	1.081126
C25	H34	1.088814
C25	H33	1.090244
C25	H35	1.089483

Solvation input


CPCM Dielectric	-0.04527319Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40432936	Eh
Nuclear Repulsion	2845.83716961	Eh
Electronic Energy	-5265.24149897	Eh
One Electron Energy	-8987.35289680	Eh
Two Electron Energy	3722.11139783	Eh
Potential Energy	-4832.40479690	Eh
Kinetic Energy	2413.00046754	Eh
Virial Ratio	2.00265390
Dispersion correction	-0.020165111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.65292	-12.97966	1.67326
y	16.41943	-12.54315	3.87629
z	-10.97528	11.94396	0.96868
μ [Debye]			11.01033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40432936	Eh
Final Single Point Energy	-2419.42449447
CPCM Dielectric	-0.04527319	Eh
Nuclear Repulsion	2845.83716961	Eh
Dispersion correction	-0.020165111	Eh

Report data

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