diclosulam_CONF101_octanol

Title:	diclosulam_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430465
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_CONF101_octanol
Cl	-4.239648	-1.327806	1.616368
Cl	-0.757225	1.819027	-1.043455
S	-1.350843	-1.950529	-0.545962
F	4.941443	1.084821	-2.734862
O	2.971212	0.613240	1.304599
O	-1.335017	-2.424721	0.816808
O	-1.672542	-2.800401	-1.668113
N	1.979812	-0.242882	-0.512297
N	-2.387312	-0.668707	-0.619679
N	0.927773	-0.746427	0.143454
N	0.754102	-1.141275	-2.082465
N	3.978142	0.868184	-0.742367
C	0.252328	-1.256425	-0.851511
C	1.877933	-0.486676	-1.860832
C	3.027777	0.442322	0.022940
C	-2.431754	0.282403	0.417082
C	2.909391	-0.033266	-2.697353
C	-3.243225	0.071960	1.533865
C	-1.708516	1.475962	0.355623
C	3.908483	0.622645	-2.049810
C	4.036803	1.351513	1.952577
C	-3.298360	0.994802	2.565563
C	-1.761055	2.412407	1.372411
C	-2.549388	2.156295	2.481785
C	3.743551	1.359192	3.427890
H	-2.606649	-0.355768	-1.561650
H	2.892374	-0.200767	-3.763431
H	4.988520	0.864934	1.735874
H	4.062455	2.362154	1.542729
H	-3.930352	0.813321	3.423644
H	-1.191487	3.328589	1.301401
H	-2.592732	2.879244	3.285118
H	4.529314	1.919235	3.934947
H	2.792810	1.843681	3.650183
H	3.731709	0.351353	3.842622

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	1.720177
Cl2	C19	1.726287
S3	O6	1.443001
S3	O7	1.443951
S3	C13	1.773499
S3	N9	1.650082
F4	C20	1.322841
O5	C15	1.294242
O5	C21	1.449278
N8	C15	1.361695
N8	C14	1.374177
N8	N10	1.338041
N9	C16	1.407643
N9	H26	1.016538
N10	C13	1.306246
N11	C14	1.319325
N11	C13	1.334273
N12	C20	1.332122
N12	C15	1.292380
C14	C17	1.403301
C16	C19	1.396937
C16	C18	1.396415
C17	C20	1.359307
C17	H27	1.079291
C18	C22	1.385308
C19	C23	1.383310
C21	C25	1.504196
C21	H29	1.090884
C21	H28	1.090635
C22	C24	1.384574
C22	H30	1.081042
C23	C24	1.384837
C23	H31	1.081129
C24	H32	1.081609
C25	H33	1.090036
C25	H34	1.089978
C25	H35	1.089900

Solvation input


CPCM Dielectric	-0.03911757Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40684850	Eh
Nuclear Repulsion	2853.05699637	Eh
Electronic Energy	-5272.46384487	Eh
One Electron Energy	-9001.67019354	Eh
Two Electron Energy	3729.20634867	Eh
Potential Energy	-4832.38574791	Eh
Kinetic Energy	2412.97889941	Eh
Virial Ratio	2.00266391
Dispersion correction	-0.019982257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85345	-12.25036	1.60309
y	11.24568	-7.50837	3.73731
z	18.04928	-16.76702	1.28226
μ [Debye]			10.83819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4068485	Eh
Final Single Point Energy	-2419.42683076
CPCM Dielectric	-0.03911757	Eh
Nuclear Repulsion	2853.05699637	Eh
Dispersion correction	-0.019982257	Eh

Report data

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