diclosulam_CONF105_gas

Title:	diclosulam_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430493
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_CONF105_gas
Cl	-0.415760	0.287573	2.231800
Cl	-4.606856	-0.254042	-1.118693
S	-1.339919	-1.788102	-0.948650
F	5.400133	-0.639435	1.714951
O	2.744551	1.725749	-1.071833
O	-1.431179	-3.221738	-0.909930
O	-1.695472	-0.977498	-2.080845
N	2.023310	-0.246716	-0.279232
N	-2.218139	-1.227930	0.356305
N	0.840786	-0.221947	-0.907776
N	1.059315	-2.113530	0.324938
N	4.095466	0.534252	0.344292
C	0.327455	-1.355365	-0.504305
C	2.152199	-1.399271	0.468744
C	3.002072	0.695268	-0.324200
C	-2.479298	0.144523	0.493162
C	3.343981	-1.582441	1.194330
C	-1.710025	0.971582	1.314136
C	-3.555654	0.723542	-0.184630
C	4.247779	-0.573684	1.072869
C	3.754720	2.743025	-1.191719
C	-1.973009	2.323702	1.440401
C	-3.815005	2.081091	-0.085018
C	-3.019504	2.875160	0.721594
C	3.238315	3.776454	-2.160179
H	-2.074008	-1.766121	1.202006
H	3.508506	-2.462898	1.794543
H	3.949727	3.171972	-0.207016
H	4.682696	2.288731	-1.543680
H	-1.360205	2.934971	2.087155
H	-4.645185	2.506340	-0.630393
H	-3.225467	3.933668	0.801376
H	2.313436	4.230263	-1.807112
H	3.980584	4.566303	-2.269469
H	3.057390	3.346716	-3.144320

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	1.727743
Cl2	C19	1.712650
S3	C13	1.779000
S3	O6	1.437059
S3	O7	1.437137
S3	N9	1.669722
F4	C20	1.320800
O5	C15	1.298908
O5	C21	1.438633
N8	N10	1.339419
N8	C15	1.359166
N8	C14	1.380023
N9	H26	1.012736
N9	C16	1.403767
N10	C13	1.308027
N11	C14	1.313484
N11	C13	1.340924
N12	C15	1.291634
N12	C20	1.334746
C14	C17	1.407256
C16	C19	1.397572
C16	C18	1.396354
C17	C20	1.359851
C17	H27	1.078206
C18	C22	1.383232
C19	C23	1.385686
C21	H29	1.091512
C21	H28	1.091633
C21	C25	1.507503
C22	H30	1.080495
C22	C24	1.384175
C23	H31	1.080495
C23	C24	1.383470
C24	H32	1.081307
C25	H34	1.089389
C25	H33	1.089036
C25	H35	1.089010

Total SCF energy

	Value	Units
Total Energy	-2419.37584792	Eh
Nuclear Repulsion	2845.42491559	Eh
Electronic Energy	-5264.80076350	Eh
One Electron Energy	-8985.85971050	Eh
Two Electron Energy	3721.05894699	Eh
Potential Energy	-4832.38668366	Eh
Kinetic Energy	2413.01083574	Eh
Virial Ratio	2.00263779
Dispersion correction	-0.019821603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.22932	-10.07104	1.15828
y	21.79651	-19.29046	2.50605
z	-6.57085	7.53497	0.96413
μ [Debye]			7.43295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37584792	Eh
Final Single Point Energy	-2419.39566952
Nuclear Repulsion	2845.42491559	Eh
Dispersion correction	-0.019821603	Eh

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