diclosulam_CONF47_water

Title:	diclosulam_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430434
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_CONF47_water
Cl	0.103965	-0.529830	2.061533
Cl	-4.605971	0.190789	-0.486363
S	-1.503744	-1.528418	-1.318624
F	5.594798	-0.782988	0.216037
O	2.234656	2.148918	-0.573585
O	-1.635729	-2.933125	-1.632277
O	-2.049901	-0.492509	-2.164891
N	1.865108	-0.044074	-0.770432
N	-2.135651	-1.325909	0.199815
N	0.572968	0.090708	-1.080728
N	1.135004	-2.102628	-0.898839
N	3.957668	0.676974	-0.152709
C	0.218695	-1.163774	-1.126157
C	2.205010	-1.367735	-0.662090
C	2.739401	0.959460	-0.478988
C	-2.209530	-0.029235	0.747704
C	3.530142	-1.683566	-0.331110
C	-1.228009	0.472458	1.606818
C	-3.300832	0.792777	0.460565
C	4.323140	-0.603481	-0.100980
C	2.966968	3.284291	-0.046098
C	-1.303230	1.750812	2.129475
C	-3.380957	2.081983	0.960806
C	-2.376203	2.556549	1.786664
C	2.742492	3.415708	1.438898
H	-1.899168	-2.081637	0.839206
H	3.870065	-2.704481	-0.250326
H	4.021778	3.194138	-0.300011
H	2.554530	4.133115	-0.585521
H	-0.530881	2.115053	2.792447
H	-4.228006	2.707290	0.716545
H	-2.437784	3.560910	2.182029
H	3.161736	2.579099	1.997061
H	3.232449	4.325262	1.786673
H	1.680903	3.496395	1.673432

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	1.727860
Cl2	C19	1.721177
S3	N9	1.657098
S3	C13	1.771103
S3	O7	1.444840
S3	O6	1.445337
F4	C20	1.322814
O5	C15	1.295580
O5	C21	1.450378
N8	N10	1.335693
N8	C15	1.362501
N8	C14	1.370894
N9	H26	1.017777
N9	C16	1.409611
N10	C13	1.304338
N11	C14	1.319481
N11	C13	1.331444
N12	C15	1.292451
N12	C20	1.332595
C14	C17	1.401882
C16	C19	1.396099
C16	C18	1.397554
C17	H27	1.079046
C17	C20	1.359555
C18	C22	1.383119
C19	C23	1.385176
C21	C25	1.507605
C21	H28	1.088680
C21	H29	1.087007
C22	C24	1.384920
C22	H30	1.081076
C23	C24	1.384480
C23	H31	1.080816
C24	H32	1.081132
C25	H33	1.089599
C25	H35	1.090178
C25	H34	1.090089

Solvation input


CPCM Dielectric	-0.04548801Eh
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	-2419.40256621	Eh
Nuclear Repulsion	2899.04942353	Eh
Electronic Energy	-5318.45198974	Eh
One Electron Energy	-9093.38877433	Eh
Two Electron Energy	3774.93678459	Eh
Potential Energy	-4832.41536922	Eh
Kinetic Energy	2413.01280301	Eh
Virial Ratio	2.00264804
Dispersion correction	-0.021759144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47438	-7.38546	2.08892
y	21.01175	-17.92648	3.08528
z	7.86041	-4.86340	2.99701
μ [Debye]			12.15410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40256621	Eh
Final Single Point Energy	-2419.42432535
CPCM Dielectric	-0.04548801	Eh
Nuclear Repulsion	2899.04942353	Eh
Dispersion correction	-0.021759144	Eh

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