diclosulam_CONF87_octanol

Title:	diclosulam_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430439
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_CONF87_octanol
Cl	-4.506918	-0.220261	1.815331
Cl	-0.772771	-0.214585	-2.079906
S	-0.992564	-1.287506	1.595903
F	4.096914	3.231636	-1.087928
O	3.869503	-1.268077	-0.745122
O	-1.491445	-0.460327	2.666927
O	-0.616696	-2.668886	1.788961
N	2.174884	-0.018451	0.022801
N	-2.111110	-1.284484	0.376757
N	1.433619	-1.050304	0.446989
N	0.399861	0.920036	0.881597
N	3.992625	1.015532	-0.931956
C	0.405980	-0.414813	0.939296
C	1.546007	1.176104	0.283472
C	3.396195	-0.074900	-0.577675
C	-2.625030	-0.069236	-0.118395
C	2.187110	2.364216	-0.098937
C	-3.721699	0.542454	0.489996
C	-2.086570	0.542697	-1.252998
C	3.395988	2.182113	-0.692129
C	5.158946	-1.415283	-1.387868
C	-4.225875	1.743020	0.015749
C	-2.591692	1.728975	-1.750669
C	-3.653987	2.332394	-1.098221
C	5.520406	-2.874421	-1.338961
H	-1.963337	-2.026563	-0.301581
H	1.742100	3.332013	0.075367
H	5.079645	-1.053506	-2.414101
H	5.892404	-0.804098	-0.861011
H	-5.070154	2.206960	0.506368
H	-2.158733	2.178692	-2.633261
H	-4.050982	3.265735	-1.473307
H	6.482751	-3.010202	-1.832259
H	5.617776	-3.231181	-0.313722
H	4.788645	-3.491842	-1.859695

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	1.718958
Cl2	C19	1.727229
S3	C13	1.774444
S3	O6	1.442290
S3	O7	1.444562
S3	N9	1.654531
F4	C20	1.322669
O5	C21	1.448259
O5	C15	1.294500
N8	C14	1.374917
N8	C15	1.362115
N8	N10	1.339451
N9	H26	1.016199
N9	C16	1.409297
N10	C13	1.304706
N11	C13	1.336109
N11	C14	1.317943
N12	C20	1.332068
N12	C15	1.292395
C14	C17	1.403161
C16	C18	1.395345
C16	C19	1.397042
C17	H27	1.079373
C17	C20	1.358832
C18	C22	1.385807
C19	C23	1.382056
C21	H29	1.090452
C21	C25	1.504038
C21	H28	1.091020
C22	C24	1.383961
C22	H30	1.081089
C23	C24	1.385018
C23	H31	1.081049
C24	H32	1.081397
C25	H34	1.089896
C25	H33	1.089902
C25	H35	1.089884

Solvation input


CPCM Dielectric	-0.03813243Eh
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	-2419.40601596	Eh
Nuclear Repulsion	2833.67935687	Eh
Electronic Energy	-5253.08537283	Eh
One Electron Energy	-8963.03133004	Eh
Two Electron Energy	3709.94595721	Eh
Potential Energy	-4832.39479781	Eh
Kinetic Energy	2412.98878184	Eh
Virial Ratio	2.00265945
Dispersion correction	-0.019866220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.46162	-17.03604	1.42558
y	-5.18496	6.55151	1.36655
z	-9.06323	5.83890	-3.22433
μ [Debye]			9.61056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40601596	Eh
Final Single Point Energy	-2419.42588218
CPCM Dielectric	-0.03813243	Eh
Nuclear Repulsion	2833.67935687	Eh
Dispersion correction	-0.019866220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License