diclosulam_CONF65_octanol

Title:	diclosulam_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430453
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_CONF65_octanol
Cl	-4.568606	-1.476785	1.058704
Cl	-0.828151	1.941149	-0.777141
S	-1.218793	-1.852159	-0.215746
F	4.867808	1.354716	-2.707589
O	3.320937	0.481206	1.446554
O	-1.299427	-1.998731	1.218863
O	-1.395333	-2.966433	-1.117737
N	2.130005	-0.172349	-0.332973
N	-2.293044	-0.685399	-0.653027
N	1.127690	-0.704726	0.378720
N	0.757743	-0.948265	-1.844794
N	4.116634	0.932288	-0.660761
C	0.362331	-1.139634	-0.583370
C	1.903146	-0.315439	-1.681201
C	3.242924	0.441352	0.155197
C	-2.705278	0.300948	0.259434
C	2.853166	0.208121	-2.572537
C	-3.761696	0.041270	1.134273
C	-2.109967	1.562087	0.314202
C	3.911167	0.814345	-1.970518
C	4.487150	1.084234	2.062193
C	-4.191468	0.988856	2.047349
C	-2.535696	2.526154	1.211414
C	-3.570561	2.226287	2.081700
C	5.674599	0.155711	2.049764
H	-2.380586	-0.506943	-1.649820
H	2.731252	0.133455	-3.642366
H	4.703128	2.033437	1.571734
H	4.159799	1.288861	3.078773
H	-5.006596	0.766015	2.721530
H	-2.060751	3.497055	1.235794
H	-3.902768	2.971036	2.792218
H	6.477774	0.617109	2.625543
H	5.438568	-0.800447	2.516885
H	6.051985	-0.026064	1.044289

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	1.720844
Cl2	C19	1.725622
S3	O6	1.444330
S3	O7	1.444424
S3	C13	1.772792
S3	N9	1.645162
F4	C20	1.323041
O5	C15	1.294325
O5	C21	1.450071
N8	C15	1.361443
N8	N10	1.339615
N8	C14	1.374648
N9	C16	1.405490
N9	H26	1.016418
N10	C13	1.304046
N11	C14	1.318780
N11	C13	1.335726
N12	C15	1.292352
N12	C20	1.331011
C14	C17	1.403970
C16	C19	1.395660
C16	C18	1.395992
C17	H27	1.079339
C17	C20	1.359890
C18	C22	1.384316
C19	C23	1.384074
C21	H28	1.090038
C21	H29	1.087412
C21	C25	1.507430
C22	H30	1.081023
C22	C24	1.384897
C23	H31	1.081118
C23	C24	1.385014
C24	H32	1.081595
C25	H35	1.089239
C25	H34	1.090023
C25	H33	1.090642

Solvation input


CPCM Dielectric	-0.03863126Eh
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	-2419.40562194	Eh
Nuclear Repulsion	2818.97319448	Eh
Electronic Energy	-5238.37881642	Eh
One Electron Energy	-8933.75684875	Eh
Two Electron Energy	3695.37803233	Eh
Potential Energy	-4832.38247459	Eh
Kinetic Energy	2412.97685265	Eh
Virial Ratio	2.00266425
Dispersion correction	-0.019719347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83389	-16.44877	1.38512
y	7.37328	-3.92229	3.45099
z	13.68691	-13.04479	0.64212
μ [Debye]			9.59178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40562194	Eh
Final Single Point Energy	-2419.42534129
CPCM Dielectric	-0.03863126	Eh
Nuclear Repulsion	2818.97319448	Eh
Dispersion correction	-0.019719347	Eh

Report data

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