diclosulam_CONF75_water

Title:	diclosulam_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430417
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_CONF75_water
Cl	-4.388813	1.251765	1.628060
Cl	-0.796581	-1.437893	-1.358718
S	-1.134625	2.050030	0.218095
F	4.889839	-0.618247	-2.915021
O	3.206546	-0.909121	1.278476
O	-1.297795	3.308291	-0.473405
O	-1.198301	1.944171	1.658243
N	2.140342	0.310900	-0.261420
N	-2.249022	1.015723	-0.409529
N	1.130548	0.666219	0.540808
N	0.877013	1.568316	-1.528183
N	4.082828	-0.773894	-0.845975
C	0.433020	1.395463	-0.283886
C	1.981998	0.852368	-1.512057
C	3.195886	-0.493667	0.052181
C	-2.576461	-0.187684	0.241050
C	2.944960	0.563230	-2.488115
C	-3.562402	-0.203383	1.228867
C	-1.977828	-1.401066	-0.101305
C	3.941105	-0.258275	-2.066716
C	4.233271	-1.834112	1.714122
C	-3.915132	-1.376509	1.874070
C	-2.328092	-2.584690	0.523746
C	-3.290874	-2.560627	1.518844
C	3.896569	-3.253036	1.332437
H	-2.359854	1.062055	-1.419545
H	2.875951	0.956865	-3.490369
H	5.198548	-1.519279	1.320328
H	4.247753	-1.711497	2.794152
H	-4.677820	-1.368097	2.639866
H	-1.853626	-3.513383	0.239800
H	-3.566431	-3.480165	2.016101
H	3.893208	-3.404388	0.254110
H	4.653312	-3.912701	1.757538
H	2.929256	-3.553685	1.733624

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	1.720397
Cl2	C19	1.725627
S3	O7	1.445437
S3	O6	1.444997
S3	C13	1.771427
S3	N9	1.644866
F4	C20	1.322610
O5	C21	1.448986
O5	C15	1.294803
N8	C14	1.371989
N8	C15	1.363762
N8	N10	1.337724
N9	H26	1.017135
N9	C16	1.406648
N10	C13	1.303251
N11	C14	1.316751
N11	C13	1.332397
N12	C15	1.293011
N12	C20	1.332725
C14	C17	1.401280
C16	C18	1.395747
C16	C19	1.395659
C17	C20	1.358217
C17	H27	1.078992
C18	C22	1.384532
C19	C23	1.383597
C21	H29	1.087064
C21	C25	1.507447
C21	H28	1.089015
C22	C24	1.384926
C22	H30	1.080836
C23	C24	1.384828
C23	H31	1.080839
C24	H32	1.081086
C25	H33	1.088902
C25	H35	1.089511
C25	H34	1.090197

Solvation input


CPCM Dielectric	-0.04553786Eh
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	-2419.40500521	Eh
Nuclear Repulsion	2839.32958431	Eh
Electronic Energy	-5258.73458952	Eh
One Electron Energy	-8974.37983885	Eh
Two Electron Energy	3715.64524933	Eh
Potential Energy	-4832.42545196	Eh
Kinetic Energy	2413.02044675	Eh
Virial Ratio	2.00264588
Dispersion correction	-0.019968285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.92992	-11.64885	1.28107
y	-18.32419	14.20249	-4.12170
z	9.74738	-9.97941	-0.23203
μ [Debye]			10.98674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40500521	Eh
Final Single Point Energy	-2419.42497349
CPCM Dielectric	-0.04553786	Eh
Nuclear Repulsion	2839.32958431	Eh
Dispersion correction	-0.019968285	Eh

Report data

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