cloransulam-methyl_CONF264_gas

Title:	cloransulam-methyl_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430642
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_CONF264_gas
Cl	0.919245	2.300447	0.310315
S	0.528053	-1.673674	0.703693
F	-4.350564	2.380608	-2.979175
O	-4.185034	0.899948	1.282737
O	1.061268	-2.503310	-0.345078
O	0.091590	-2.169295	1.981208
O	3.657638	-2.317004	1.041164
O	4.389228	-2.784713	-1.014826
N	-2.532343	0.347244	-0.135068
N	1.638130	-0.480019	1.013574
N	-1.824945	-0.371353	0.747918
N	-0.805990	-0.355084	-1.278585
N	-4.273832	1.653994	-0.877724
C	-0.822801	-0.755834	-0.000144
C	-1.908432	0.354149	-1.366205
C	2.432382	0.077877	0.002238
C	3.465125	-0.644014	-0.606266
C	-3.707294	0.996837	0.078660
C	2.198247	1.388852	-0.418586
C	-2.524381	1.064238	-2.412728
C	4.193276	-0.057458	-1.635013
C	2.960994	1.984184	-1.405460
C	-3.689648	1.679192	-2.077162
C	3.957106	1.248313	-2.022831
C	3.866650	-2.038489	-0.234111
C	-5.431110	1.561158	1.566709
C	-5.761431	1.294884	3.012636
C	3.907966	-3.654009	1.452863
H	1.368254	0.127027	1.777640
H	-2.088156	1.104460	-3.397863
H	4.966268	-0.636510	-2.119814
H	2.760341	3.004958	-1.698873
H	4.547242	1.696491	-2.809970
H	-5.324902	2.628735	1.365832
H	-6.202305	1.174902	0.897846
H	-6.703860	1.782857	3.257943
H	-5.873209	0.229748	3.208688
H	-4.995519	1.689693	3.678343
H	3.315270	-4.361446	0.873480
H	3.610678	-3.702575	2.496555
H	4.962632	-3.913434	1.359358

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	1.731516
S2	N10	1.659250
S2	O5	1.439630
S2	O6	1.438118
S2	C14	1.778377
F3	C23	1.320008
O4	C18	1.299009
O4	C26	1.438939
O7	C28	1.421176
O7	C25	1.321962
O8	C25	1.199772
N9	C18	1.359471
N9	C15	1.380221
N9	N11	1.340320
N10	H29	1.012489
N10	C16	1.401743
N11	C14	1.308325
N12	C15	1.313799
N12	C14	1.339886
N13	C23	1.334375
N13	C18	1.291314
C15	C20	1.406709
C16	C19	1.396627
C16	C17	1.399272
C17	C25	1.498093
C17	C21	1.390170
C19	C22	1.382072
C20	H30	1.078147
C20	C23	1.359640
C21	C24	1.382468
C21	H31	1.080671
C22	H32	1.080894
C22	C24	1.383796
C24	H33	1.081070
C26	H34	1.091491
C26	C27	1.506890
C26	H35	1.091473
C27	H36	1.089250
C27	H38	1.088881
C27	H37	1.088782
C28	H39	1.089697
C28	H41	1.090122
C28	H40	1.086293

Total SCF energy

	Value	Units
Total Energy	-2187.67133655	Eh
Nuclear Repulsion	3151.14034675	Eh
Electronic Energy	-5338.81168330	Eh
One Electron Energy	-9271.48555284	Eh
Two Electron Energy	3932.67386954	Eh
Potential Energy	-4368.75786951	Eh
Kinetic Energy	2181.08653296	Eh
Virial Ratio	2.00301905
Dispersion correction	-0.022947971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79248	0.60031	-1.19217
y	-4.53177	6.60746	2.07569
z	11.80253	-11.30063	0.50190
μ [Debye]			6.21659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67133655	Eh
Final Single Point Energy	-2187.69428452
Nuclear Repulsion	3151.14034675	Eh
Dispersion correction	-0.022947971	Eh

Report data

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