cloransulam-methyl_CONF325_gas

Title:	cloransulam-methyl_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430630
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_CONF325_gas
Cl	3.309326	-1.490870	2.487163
S	1.324848	1.435103	1.772578
F	-4.244257	0.707722	-2.970500
O	-3.479718	-0.981825	1.148394
O	1.200821	0.607309	2.938709
O	1.518852	2.860346	1.838388
O	1.107003	0.530111	-3.057737
O	2.585578	1.687887	-1.859008
N	-1.949057	0.373022	0.215915
N	2.550990	0.864656	0.785877
N	-1.083361	0.334879	1.239992
N	-0.301125	1.653976	-0.427433
N	-3.872499	-0.133600	-0.942327
C	-0.137021	1.117392	0.793504
C	-1.466031	1.173727	-0.797843
C	2.403980	-0.397275	0.178549
C	2.007480	-0.517277	-1.166407
C	-3.147215	-0.263847	0.119567
C	2.649777	-1.562000	0.907082
C	-2.251736	1.319933	-1.954756
C	1.800708	-1.773046	-1.724183
C	2.432827	-2.810138	0.339905
C	-3.427412	0.637401	-1.935520
C	1.994946	-2.914513	-0.966534
C	1.931902	0.691776	-2.033241
C	-4.746429	-1.665495	1.111784
C	-4.916954	-2.373492	2.431239
C	0.993376	1.628311	-3.954302
H	2.846490	1.588719	0.134528
H	-1.936732	1.939417	-2.778652
H	1.499953	-1.860066	-2.758154
H	2.626453	-3.696614	0.927516
H	1.832332	-3.890345	-1.402906
H	-5.541873	-0.938534	0.938562
H	-4.749789	-2.364932	0.273672
H	-4.925374	-1.672431	3.264414
H	-5.868503	-2.904186	2.428898
H	-4.126077	-3.102414	2.601826
H	0.648467	2.523766	-3.436823
H	0.265269	1.327281	-4.702705
H	1.943319	1.850741	-4.440662

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	1.713686
S2	O6	1.439891
S2	O5	1.435440
S2	N10	1.674041
S2	C14	1.787900
F3	C23	1.320365
O4	C26	1.439896
O4	C18	1.297897
O7	C28	1.422246
O7	C25	1.325212
O8	C25	1.204112
N9	N11	1.341498
N9	C15	1.379184
N9	C18	1.360319
N10	H29	1.017764
N10	C16	1.408165
N11	C14	1.306613
N12	C14	1.343704
N12	C15	1.313335
N13	C18	1.292525
N13	C23	1.333783
C15	C20	1.406114
C16	C19	1.395622
C16	C17	1.407309
C17	C21	1.389541
C17	C25	1.489605
C19	C22	1.388022
C20	C23	1.359571
C20	H30	1.077865
C21	H31	1.080334
C21	C24	1.383729
C22	H32	1.081026
C22	C24	1.381816
C24	H33	1.081255
C26	H34	1.091425
C26	H35	1.091630
C26	C27	1.507083
C27	H38	1.088997
C27	H36	1.088916
C27	H37	1.089535
C28	H39	1.090223
C28	H41	1.090144
C28	H40	1.086677

Total SCF energy

	Value	Units
Total Energy	-2187.67107718	Eh
Nuclear Repulsion	3218.03982079	Eh
Electronic Energy	-5405.71089797	Eh
One Electron Energy	-9404.99667259	Eh
Two Electron Energy	3999.28577462	Eh
Potential Energy	-4368.74601000	Eh
Kinetic Energy	2181.07493282	Eh
Virial Ratio	2.00302426
Dispersion correction	-0.024154059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02829	13.01150	-2.01679
y	-9.61243	7.67168	-1.94074
z	-9.10770	7.02725	-2.08045
μ [Debye]			8.86435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67107718	Eh
Final Single Point Energy	-2187.69523124
Nuclear Repulsion	3218.03982079	Eh
Dispersion correction	-0.024154059	Eh

Report data

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