diclosulam_CONF61_water

Title:	diclosulam_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430431
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_CONF61_water
Cl	-0.422813	0.367961	2.215577
Cl	-4.637651	-0.296588	-1.091538
S	-1.347490	-1.855918	-0.798106
F	5.423937	-0.479737	1.570875
O	2.490808	1.832956	-0.988059
O	-1.433925	-3.293680	-0.675574
O	-1.705682	-1.166032	-2.016777
N	1.956496	-0.210352	-0.260943
N	-2.255242	-1.224670	0.429631
N	0.750230	-0.226797	-0.837163
N	1.103223	-2.128016	0.355367
N	4.001278	0.673239	0.308063
C	0.316286	-1.383008	-0.417984
C	2.169789	-1.358672	0.456195
C	2.872903	0.798019	-0.310216
C	-2.490114	0.163179	0.484330
C	3.394989	-1.507161	1.120960
C	-1.697791	1.021216	1.251075
C	-3.559065	0.721685	-0.218596
C	4.237597	-0.449302	0.986223
C	3.379854	2.971785	-1.120594
C	-1.926939	2.385091	1.285661
C	-3.795036	2.086182	-0.203419
C	-2.969910	2.911330	0.541713
C	4.389935	2.761096	-2.218015
H	-2.168864	-1.724776	1.310963
H	3.629541	-2.391246	1.693623
H	2.707763	3.792520	-1.357967
H	3.848549	3.177924	-0.159483
H	-1.297051	3.029418	1.882774
H	-4.622238	2.500462	-0.762026
H	-3.150253	3.977217	0.553773
H	3.903678	2.540909	-3.167945
H	4.959659	3.682288	-2.341978
H	5.094068	1.963129	-1.988456

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	1.727013
Cl2	C19	1.721120
S3	C13	1.770957
S3	O6	1.445560
S3	O7	1.445477
S3	N9	1.652218
F4	C20	1.322931
O5	C15	1.294821
O5	C21	1.450827
N8	N10	1.336928
N8	C15	1.363467
N8	C14	1.370554
N9	H26	1.017012
N9	C16	1.408645
N10	C13	1.304163
N11	C14	1.318946
N11	C13	1.331307
N12	C15	1.292698
N12	C20	1.332609
C14	C17	1.401812
C16	C19	1.395955
C16	C18	1.397105
C17	C20	1.359120
C17	H27	1.079150
C18	C22	1.383423
C19	C23	1.384834
C21	H28	1.087041
C21	H29	1.088992
C21	C25	1.506315
C22	H30	1.080953
C22	C24	1.384982
C23	H31	1.080709
C23	C24	1.384530
C24	H32	1.081103
C25	H34	1.090205
C25	H33	1.089631
C25	H35	1.088693

Solvation input


CPCM Dielectric	-0.04551780Eh
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	-2419.40438536	Eh
Nuclear Repulsion	2856.78002966	Eh
Electronic Energy	-5276.18441502	Eh
One Electron Energy	-9009.19061972	Eh
Two Electron Energy	3733.00620470	Eh
Potential Energy	-4832.41326445	Eh
Kinetic Energy	2413.00887909	Eh
Virial Ratio	2.00265043
Dispersion correction	-0.020338544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75053	-12.02685	1.72369
y	19.58774	-15.79536	3.79238
z	-7.07054	8.75750	1.68696
μ [Debye]			11.42370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40438536	Eh
Final Single Point Energy	-2419.4247239
CPCM Dielectric	-0.0455178	Eh
Nuclear Repulsion	2856.78002966	Eh
Dispersion correction	-0.020338544	Eh

Report data

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