diclosulam_CONF47_gas

Title:	diclosulam_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430486
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_gas
Cl	-0.071433	-0.541338	2.060894
Cl	-4.735891	0.006710	-0.593840
S	-1.498176	-1.322768	-1.495044
F	5.527884	-0.843703	0.560428
O	2.442984	2.234123	-0.638116
O	-1.591178	-2.671228	-1.981863
O	-2.022555	-0.172541	-2.177914
N	1.904381	0.056832	-0.701502
N	-2.160514	-1.333600	0.040641
N	0.644065	0.242617	-1.113896
N	1.077100	-1.963831	-0.815840
N	4.012120	0.677322	-0.024400
C	0.217611	-0.993161	-1.158354
C	2.164219	-1.286772	-0.522731
C	2.834808	1.011763	-0.438160
C	-2.384085	-0.128073	0.723652
C	3.449173	-1.655959	-0.082984
C	-1.492425	0.364722	1.678356
C	-3.549424	0.605986	0.485923
C	4.297088	-0.615900	0.137721
C	3.352813	3.303978	-0.325527
C	-1.729822	1.544158	2.360543
C	-3.787258	1.801115	1.145488
C	-2.875335	2.266730	2.075679
C	3.358305	3.617646	1.153062
H	-1.870734	-2.131803	0.593318
H	3.717810	-2.689164	0.068412
H	4.352002	3.053859	-0.683240
H	2.975478	4.143890	-0.904915
H	-1.022538	1.891982	3.099605
H	-4.691477	2.354326	0.936119
H	-3.066264	3.195634	2.595243
H	3.767216	2.796686	1.739751
H	3.983762	4.492954	1.329089
H	2.355537	3.846305	1.512363

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	1.728149
Cl2	C19	1.712520
S3	N9	1.672464
S3	C13	1.779305
S3	O7	1.436770
S3	O6	1.436658
F4	C20	1.321149
O5	C15	1.299104
O5	C21	1.438781
N8	N10	1.339023
N8	C15	1.359020
N8	C14	1.380126
N9	H26	1.013189
N9	C16	1.403490
N10	C13	1.308047
N11	C14	1.313830
N11	C13	1.340984
N12	C15	1.291941
N12	C20	1.334134
C14	C17	1.407403
C16	C19	1.397631
C16	C18	1.396196
C17	C20	1.359924
C17	H27	1.078239
C18	C22	1.383042
C19	C23	1.385613
C21	C25	1.511504
C21	H28	1.090365
C21	H29	1.087899
C22	C24	1.384001
C22	H30	1.080484
C23	C24	1.383350
C23	H31	1.080504
C24	H32	1.081325
C25	H33	1.088755
C25	H35	1.089461
C25	H34	1.090113

Total SCF energy

	Value	Units
Total Energy	-2419.37467755	Eh
Nuclear Repulsion	2865.63461455	Eh
Electronic Energy	-5285.00929209	Eh
One Electron Energy	-9026.17163074	Eh
Two Electron Energy	3741.16233865	Eh
Potential Energy	-4832.38973633	Eh
Kinetic Energy	2413.01505879	Eh
Virial Ratio	2.00263555
Dispersion correction	-0.020562039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21791	-9.89007	1.32784
y	20.89424	-18.90922	1.98502
z	7.13978	-5.21338	1.92640
μ [Debye]			7.79901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37467755	Eh
Final Single Point Energy	-2419.39523959
Nuclear Repulsion	2865.63461455	Eh
Dispersion correction	-0.020562039	Eh

Report data

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