diclosulam_CONF7_octanol

Title:	diclosulam_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430448
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_CONF7_octanol
Cl	-0.840053	1.863506	0.925300
Cl	-4.886348	-1.195966	-0.863172
S	-1.061574	-1.396158	-0.410610
F	5.200438	1.773281	-2.479751
O	4.001041	-0.548809	1.207922
O	-1.217409	-1.645522	1.004049
O	-1.165115	-2.452025	-1.394844
N	2.488774	-0.182099	-0.404227
N	-2.095138	-0.188169	-0.832660
N	1.481703	-0.815078	0.215528
N	0.812590	-0.008346	-1.793783
N	4.623487	0.630683	-0.659918
C	0.534008	-0.666788	-0.666779
C	2.079589	0.309547	-1.620834
C	3.760569	-0.017197	0.052171
C	-2.954298	0.411485	0.101596
C	3.010429	1.013844	-2.399560
C	-2.499349	1.403297	0.969181
C	-4.302329	0.057869	0.165962
C	4.243750	1.121351	-1.838567
C	5.335395	-0.428815	1.758567
C	-3.352407	2.027685	1.862662
C	-5.175740	0.689552	1.033945
C	-4.690517	1.670236	1.883273
C	5.360159	-1.197588	3.051321
H	-2.378585	-0.192003	-1.807758
H	2.749447	1.429129	-3.360951
H	6.052399	-0.830543	1.041639
H	5.556532	0.627874	1.915074
H	-2.978662	2.791702	2.530071
H	-6.219535	0.409118	1.057912
H	-5.364356	2.162784	2.571015
H	4.650956	-0.797087	3.775653
H	5.147561	-2.255364	2.896930
H	6.357917	-1.117997	3.482628

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	1.722493
Cl2	C19	1.724035
S3	C13	1.772988
S3	O6	1.444897
S3	N9	1.644876
S3	O7	1.447167
F4	C20	1.323398
O5	C21	1.448485
O5	C15	1.294681
N8	C14	1.374511
N8	C15	1.361233
N8	N10	1.341250
N9	H26	1.015467
N9	C16	1.403772
N10	C13	1.303296
N11	C14	1.317670
N11	C13	1.334650
N12	C15	1.292844
N12	C20	1.331979
C14	C17	1.403179
C16	C18	1.394049
C16	C19	1.395125
C17	C20	1.359173
C17	H27	1.079280
C18	C22	1.384152
C19	C23	1.383931
C21	H28	1.090626
C21	C25	1.504273
C21	H29	1.090866
C22	C24	1.385183
C22	H30	1.081130
C23	H31	1.081076
C23	C24	1.385114
C24	H32	1.081504
C25	H34	1.089920
C25	H35	1.089900
C25	H33	1.089966

Solvation input


CPCM Dielectric	-0.03678830Eh
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	-2419.40689724	Eh
Nuclear Repulsion	2762.29897865	Eh
Electronic Energy	-5181.70587589	Eh
One Electron Energy	-8820.69120556	Eh
Two Electron Energy	3638.98532968	Eh
Potential Energy	-4832.38799197	Eh
Kinetic Energy	2412.98109474	Eh
Virial Ratio	2.00266301
Dispersion correction	-0.018301267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41169	-14.55491	0.85678
y	-0.61532	2.91664	2.30132
z	15.83832	-15.11474	0.72358
μ [Debye]			6.50706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40689724	Eh
Final Single Point Energy	-2419.4251985
CPCM Dielectric	-0.0367883	Eh
Nuclear Repulsion	2762.29897865	Eh
Dispersion correction	-0.018301267	Eh

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