cloransulam-methyl_CONF25_gas

Title:	cloransulam-methyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430644
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF25_gas
Cl	4.721232	0.979637	-0.032726
S	1.502022	1.808142	1.299977
F	-5.506455	-0.335127	0.791271
O	-2.191096	0.212232	-2.235348
O	1.563358	2.331591	2.635586
O	2.006701	2.486819	0.137335
O	-0.606272	-2.381684	-0.227276
O	0.268848	-1.667362	1.688752
N	-1.816958	0.725287	-0.088289
N	2.205300	0.289897	1.348554
N	-0.539683	1.086192	-0.264961
N	-1.138860	1.292961	1.912488
N	-3.877515	-0.086020	-0.705770
C	-0.203100	1.408488	0.960026
C	-2.177061	0.852808	1.237946
C	2.405847	-0.407587	0.142996
C	1.512884	-1.384403	-0.330259
C	-2.675616	0.260261	-1.032444
C	3.542278	-0.119913	-0.614817
C	-3.491478	0.494808	1.594661
C	1.755467	-2.018530	-1.543958
C	3.770443	-0.754786	-1.825584
C	-4.259305	0.040199	0.567398
C	2.873535	-1.697764	-2.291165
C	0.348638	-1.801249	0.493323
C	-3.004624	-0.326788	-3.290567
C	-2.987303	-1.837906	-3.292274
C	-1.699973	-2.940181	0.493876
H	1.828696	-0.270287	2.106931
H	-3.840972	0.575262	2.611627
H	1.071541	-2.772250	-1.905030
H	4.658849	-0.512857	-2.391993
H	3.057590	-2.195175	-3.233385
H	-4.020637	0.060946	-3.208811
H	-2.551411	0.071938	-4.195613
H	-3.502587	-2.247616	-2.425007
H	-3.500652	-2.200206	-4.183012
H	-1.967167	-2.219882	-3.313202
H	-1.370801	-3.732237	1.166784
H	-2.369192	-3.353674	-0.255471
H	-2.227784	-2.187618	1.080354

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	C19	1.713993
S2	C14	1.784021
S2	O5	1.435832
S2	N10	1.673926
S2	O6	1.437720
F3	C23	1.321504
O4	C18	1.297707
O4	C26	1.437309
O7	C25	1.329669
O7	C28	1.424135
O8	C25	1.205547
N9	C15	1.380158
N9	C18	1.358297
N9	N11	1.338991
N10	C16	1.407151
N10	H29	1.015270
N11	C14	1.310632
N12	C14	1.340215
N12	C15	1.314003
N13	C18	1.292744
N13	C23	1.335160
C15	C20	1.408226
C16	C19	1.395891
C16	C17	1.405533
C17	C21	1.390694
C17	C25	1.485771
C19	C22	1.386030
C20	H30	1.078350
C20	C23	1.360697
C21	C24	1.382492
C21	H31	1.079917
C22	H32	1.081025
C22	C24	1.382178
C24	H33	1.081237
C26	C27	1.511218
C26	H35	1.087885
C26	H34	1.090552
C27	H38	1.089505
C27	H37	1.090047
C27	H36	1.088821
C28	H40	1.086440
C28	H39	1.090189
C28	H41	1.090363

Total SCF energy

	Value	Units
Total Energy	-2187.66928339	Eh
Nuclear Repulsion	3288.63423408	Eh
Electronic Energy	-5476.30351747	Eh
One Electron Energy	-9545.89734426	Eh
Two Electron Energy	4069.59382679	Eh
Potential Energy	-4368.74554287	Eh
Kinetic Energy	2181.07625949	Eh
Virial Ratio	2.00302283
Dispersion correction	-0.027659515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85525	13.08057	-1.77468
y	-20.81093	18.28016	-2.53077
z	-17.59791	15.31890	-2.27900
μ [Debye]			9.76134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66928339	Eh
Final Single Point Energy	-2187.6969429
Nuclear Repulsion	3288.63423408	Eh
Dispersion correction	-0.027659515	Eh

Report data

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