diclosulam_CONF71_gas

Title:	diclosulam_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430475
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_CONF71_gas
Cl	-0.629321	2.093273	-0.684193
Cl	-4.473830	-1.422658	0.713741
S	-1.405062	-1.702511	-1.194678
F	5.125048	1.601750	-1.705609
O	2.712410	0.070982	1.795789
O	-1.620547	-2.476145	-0.003186
O	-1.580258	-2.199390	-2.531646
N	1.927758	-0.216152	-0.287078
N	-2.358596	-0.334005	-1.078380
N	0.798972	-0.839826	0.075804
N	0.892942	-0.590140	-2.176829
N	3.943081	0.847227	0.022892
C	0.239177	-1.028636	-1.091869
C	1.980949	-0.068474	-1.658334
C	2.910696	0.254839	0.525403
C	-2.497586	0.329250	0.151529
C	3.107030	0.569564	-2.210025
C	-1.746445	1.461888	0.473155
C	-3.435843	-0.112691	1.088488
C	4.026815	0.989349	-1.301038
C	3.714775	0.529490	2.721256
C	-1.894941	2.121012	1.679803
C	-3.576069	0.523992	2.311704
C	-2.802661	1.633397	2.603824
C	4.873891	-0.434146	2.822905
H	-2.326940	0.241305	-1.911386
H	3.211827	0.705600	-3.274405
H	4.050987	1.526263	2.433111
H	3.180144	0.602022	3.666017
H	-1.302629	2.999396	1.892203
H	-4.301052	0.156168	3.023525
H	-2.918865	2.133285	3.555680
H	5.547530	-0.096996	3.610996
H	4.534647	-1.436447	3.081381
H	5.445112	-0.479967	1.897619

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	1.728024
Cl2	C19	1.712853
S3	O6	1.436870
S3	C13	1.779944
S3	N9	1.671993
S3	O7	1.437034
F4	C20	1.320920
O5	C15	1.298846
O5	C21	1.439255
N8	N10	1.339705
N8	C15	1.359458
N8	C14	1.380211
N9	H26	1.012859
N9	C16	1.404244
N10	C13	1.308618
N11	C14	1.313290
N11	C13	1.340457
N12	C15	1.291998
N12	C20	1.334167
C14	C17	1.406952
C16	C18	1.396612
C16	C19	1.397687
C17	C20	1.359589
C17	H27	1.078143
C18	C22	1.382930
C19	C23	1.386105
C21	H28	1.090698
C21	H29	1.087963
C21	C25	1.510787
C22	H30	1.080512
C22	C24	1.384030
C23	C24	1.383573
C23	H31	1.080548
C24	H32	1.081398
C25	H35	1.088369
C25	H33	1.090205
C25	H34	1.089267

Total SCF energy

	Value	Units
Total Energy	-2419.37478019	Eh
Nuclear Repulsion	2858.17840689	Eh
Electronic Energy	-5277.55318708	Eh
One Electron Energy	-9011.32952707	Eh
Two Electron Energy	3733.77634000	Eh
Potential Energy	-4832.38650398	Eh
Kinetic Energy	2413.01172379	Eh
Virial Ratio	2.00263698
Dispersion correction	-0.020397913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.19771	-14.87706	1.32065
y	3.58044	-1.54595	2.03449
z	18.61070	-16.81348	1.79721
μ [Debye]			7.67322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37478019	Eh
Final Single Point Energy	-2419.3951781
Nuclear Repulsion	2858.17840689	Eh
Dispersion correction	-0.020397913	Eh

Report data

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