diclosulam_CONF76_water

Title:	diclosulam_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430416
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_CONF76_water
Cl	-0.299220	-0.070668	2.134583
Cl	-4.722268	-0.057540	-0.953278
S	-1.387311	-1.466463	-1.289845
F	5.542471	-1.147255	1.003487
O	2.774687	1.896966	-0.876224
O	-1.515300	-2.872266	-1.601673
O	-1.779805	-0.433175	-2.220812
N	2.051138	-0.195847	-0.541504
N	-2.211411	-1.220602	0.114328
N	0.830874	0.006705	-1.052193
N	1.058189	-2.132639	-0.323946
N	4.193631	0.361998	0.083138
C	0.313890	-1.177880	-0.879223
C	2.185623	-1.488508	-0.101780
C	3.060304	0.715076	-0.428972
C	-2.502097	0.077215	0.575686
C	3.410188	-1.878069	0.458505
C	-1.699772	0.726628	1.516056
C	-3.654764	0.733555	0.140207
C	4.344941	-0.893304	0.502387
C	3.751668	2.960484	-0.738000
C	-2.015855	1.986140	1.993832
C	-3.980084	1.998681	0.600441
C	-3.154220	2.618907	1.523203
C	3.726808	3.561847	0.644403
H	-2.094256	-1.953850	0.808552
H	3.577127	-2.881774	0.817971
H	4.738002	2.583820	-1.004686
H	3.448288	3.686951	-1.487338
H	-1.381350	2.467651	2.724545
H	-4.875479	2.492112	0.249672
H	-3.406727	3.604494	1.889100
H	4.037138	2.855665	1.413004
H	4.422490	4.400958	0.666022
H	2.737512	3.942921	0.895402

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	1.726210
Cl2	C19	1.720786
S3	C13	1.773690
S3	O6	1.445649
S3	O7	1.445142
S3	N9	1.646600
F4	C20	1.322751
O5	C15	1.295560
O5	C21	1.450747
N8	N10	1.338236
N8	C15	1.364133
N8	C14	1.372012
N9	C16	1.407721
N9	H26	1.016526
N10	C13	1.304006
N11	C14	1.317334
N11	C13	1.331870
N12	C15	1.292807
N12	C20	1.332084
C14	C17	1.401869
C16	C19	1.396089
C16	C18	1.396337
C17	C20	1.358474
C17	H27	1.079124
C18	C22	1.383672
C19	C23	1.384988
C21	C25	1.507745
C21	H28	1.088968
C21	H29	1.086877
C22	C24	1.384832
C22	H30	1.080921
C23	C24	1.384999
C23	H31	1.080854
C24	H32	1.081213
C25	H33	1.088919
C25	H35	1.089461
C25	H34	1.090206

Solvation input


CPCM Dielectric	-0.04564844Eh
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	-2419.40497280	Eh
Nuclear Repulsion	2843.54216307	Eh
Electronic Energy	-5262.94713587	Eh
One Electron Energy	-8982.75702278	Eh
Two Electron Energy	3719.80988691	Eh
Potential Energy	-4832.40280214	Eh
Kinetic Energy	2412.99782934	Eh
Virial Ratio	2.00265526
Dispersion correction	-0.020048322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97667	-10.20957	1.76710
y	21.12280	-18.12344	2.99936
z	4.02581	-1.26187	2.76394
μ [Debye]			11.29833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4049728	Eh
Final Single Point Energy	-2419.42502112
CPCM Dielectric	-0.04564844	Eh
Nuclear Repulsion	2843.54216307	Eh
Dispersion correction	-0.020048322	Eh

Report data

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