diclosulam_CONF105_water

Title:	diclosulam_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430437
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_CONF105_water
Cl	-0.382396	0.344429	2.181584
Cl	-4.638831	-0.267555	-1.079812
S	-1.313761	-1.760104	-0.903261
F	5.433748	-0.707039	1.694452
O	2.751052	1.699037	-1.037927
O	-1.426822	-3.200520	-0.905340
O	-1.646254	-0.951154	-2.053905
N	2.055575	-0.281725	-0.270376
N	-2.221933	-1.211227	0.363506
N	0.867196	-0.234984	-0.879358
N	1.086676	-2.150579	0.320664
N	4.129149	0.494346	0.353280
C	0.359879	-1.365632	-0.473411
C	2.186771	-1.437642	0.456259
C	3.032564	0.667994	-0.308067
C	-2.480327	0.168976	0.484669
C	3.379344	-1.642010	1.165192
C	-1.692519	1.009491	1.274110
C	-3.570895	0.735520	-0.177772
C	4.277544	-0.628178	1.056923
C	3.725047	2.764672	-1.157031
C	-1.950494	2.365318	1.373341
C	-3.835539	2.092364	-0.098870
C	-3.016282	2.901512	0.670099
C	3.165585	3.770309	-2.125543
H	-2.108294	-1.744985	1.222353
H	3.548185	-2.531119	1.753017
H	3.886964	3.201874	-0.171503
H	4.665992	2.346106	-1.514019
H	-1.323138	2.996099	1.987331
H	-4.680654	2.512183	-0.625786
H	-3.218812	3.961603	0.733221
H	2.223090	4.188995	-1.773938
H	3.877185	4.588583	-2.227474
H	3.013054	3.335296	-3.112872

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	1.726916
Cl2	C19	1.720559
S3	C13	1.772414
S3	O6	1.444848
S3	O7	1.445314
S3	N9	1.652495
F4	C20	1.322675
O5	C15	1.294216
O5	C21	1.448596
N8	N10	1.336147
N8	C15	1.363046
N8	C14	1.371625
N9	H26	1.017561
N9	C16	1.409400
N10	C13	1.304043
N11	C14	1.317905
N11	C13	1.332265
N12	C15	1.292297
N12	C20	1.333115
C14	C17	1.402349
C16	C19	1.396116
C16	C18	1.396540
C17	C20	1.358801
C17	H27	1.079148
C18	C22	1.383714
C19	C23	1.384662
C21	H29	1.089961
C21	H28	1.090242
C21	C25	1.504101
C22	H30	1.080946
C22	C24	1.384903
C23	H31	1.080790
C23	C24	1.384636
C24	H32	1.081109
C25	H34	1.089191
C25	H33	1.089597
C25	H35	1.089642

Solvation input


CPCM Dielectric	-0.04570000Eh
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	-2419.40620642	Eh
Nuclear Repulsion	2846.95228413	Eh
Electronic Energy	-5266.35849055	Eh
One Electron Energy	-8989.54132647	Eh
Two Electron Energy	3723.18283592	Eh
Potential Energy	-4832.41641781	Eh
Kinetic Energy	2413.01021139	Eh
Virial Ratio	2.00265063
Dispersion correction	-0.019825984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.84605	-9.13927	1.70678
y	21.90066	-18.34332	3.55733
z	-6.56303	8.41292	1.84989
μ [Debye]			11.07647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40620642	Eh
Final Single Point Energy	-2419.4260324
CPCM Dielectric	-0.0457	Eh
Nuclear Repulsion	2846.95228413	Eh
Dispersion correction	-0.019825984	Eh

Report data

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