cloransulam-methyl_CONF175_gas

Title:	cloransulam-methyl_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430669
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_CONF175_gas
Cl	0.774821	2.178937	0.317863
S	0.556983	-1.762126	0.844904
F	-4.275862	2.276496	-2.908534
O	-3.933990	1.160448	1.456926
O	1.074805	-2.642840	-0.168759
O	0.149129	-2.197369	2.152867
O	3.800567	-2.261445	1.034006
O	4.354194	-2.813923	-1.056716
N	-2.440391	0.342064	-0.005935
N	1.668653	-0.546423	1.073622
N	-1.730322	-0.351965	0.894465
N	-0.835018	-0.569795	-1.178747
N	-4.118383	1.723477	-0.758472
C	-0.801572	-0.864433	0.127990
C	-1.891842	0.206299	-1.264958
C	2.363080	0.010877	-0.011113
C	3.378567	-0.691893	-0.668606
C	-3.543731	1.104762	0.219391
C	2.037910	1.290617	-0.466281
C	-2.517377	0.874256	-2.332911
C	4.000686	-0.121005	-1.772833
C	2.696290	1.874311	-1.532219
C	-3.611586	1.603274	-1.986774
C	3.675365	1.154975	-2.194474
C	3.873325	-2.047964	-0.268318
C	-5.102804	1.939498	1.775283
C	-6.380388	1.190777	1.475497
C	4.195384	-3.546292	1.494704
H	1.412337	0.082549	1.824669
H	-2.140261	0.801549	-3.340303
H	4.759963	-0.687546	-2.293071
H	2.427607	2.871798	-1.850552
H	4.183293	1.593303	-3.042289
H	-5.001499	2.132836	2.841111
H	-5.064913	2.890427	1.242791
H	-6.408606	0.231835	1.991484
H	-7.227468	1.781757	1.824310
H	-6.511822	1.024035	0.407977
H	5.245566	-3.745849	1.280500
H	3.586103	-4.330153	1.045285
H	4.037780	-3.535804	2.569486

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	1.731874
S2	N10	1.663146
S2	O5	1.439204
S2	C14	1.779182
S2	O6	1.437549
F3	C23	1.320656
O4	C18	1.298806
O4	C26	1.440276
O7	C28	1.420899
O7	C25	1.321709
O8	C25	1.199791
N9	C18	1.360088
N9	C15	1.380028
N9	N11	1.340371
N10	H29	1.012608
N10	C16	1.403375
N11	C14	1.308696
N12	C14	1.339960
N12	C15	1.314013
N13	C18	1.291994
N13	C23	1.334173
C15	C20	1.406408
C16	C19	1.396656
C16	C17	1.399070
C17	C25	1.497980
C17	C21	1.390058
C19	C22	1.382167
C20	H30	1.078119
C20	C23	1.359622
C21	C24	1.382657
C21	H31	1.080795
C22	H32	1.080975
C22	C24	1.383696
C24	H33	1.081163
C26	H34	1.087948
C26	C27	1.510853
C26	H35	1.090527
C27	H37	1.090171
C27	H38	1.088429
C27	H36	1.089316
C28	H39	1.090224
C28	H41	1.086327
C28	H40	1.089788

Total SCF energy

	Value	Units
Total Energy	-2187.67034011	Eh
Nuclear Repulsion	3174.16397508	Eh
Electronic Energy	-5361.83431520	Eh
One Electron Energy	-9317.48179207	Eh
Two Electron Energy	3955.64747687	Eh
Potential Energy	-4368.75112273	Eh
Kinetic Energy	2181.08078261	Eh
Virial Ratio	2.00302123
Dispersion correction	-0.023732868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60962	1.44327	-1.16635
y	-3.62952	5.84166	2.21214
z	7.59413	-7.26807	0.32606
μ [Debye]			6.41030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67034011	Eh
Final Single Point Energy	-2187.69407298
Nuclear Repulsion	3174.16397508	Eh
Dispersion correction	-0.023732868	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License