cloransulam-methyl_CONF10_gas

Title:	cloransulam-methyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430687
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_CONF10_gas
Cl	3.735433	-1.116599	2.979150
S	1.184622	1.426711	0.741647
F	-5.560067	1.245250	-2.139840
O	-3.671255	-0.845099	1.393873
O	1.110742	2.161759	1.980069
O	1.953287	1.872922	-0.392334
O	2.067034	-0.045558	-2.924340
O	0.499319	-0.712777	-1.482220
N	-2.434657	0.573158	0.169217
N	1.670652	-0.122323	1.120250
N	-1.305140	0.422962	0.874377
N	-0.987774	1.856377	-0.852516
N	-4.637545	0.212796	-0.393652
C	-0.496579	1.197279	0.203795
C	-2.236116	1.447447	-0.879130
C	2.728683	-0.777483	0.486191
C	2.793706	-0.947749	-0.901617
C	-3.632578	-0.031540	0.381176
C	3.771651	-1.297450	1.258424
C	-3.326667	1.720156	-1.724899
C	3.897673	-1.565508	-1.475911
C	4.843460	-1.956932	0.684827
C	-4.474397	1.063499	-1.408620
C	4.913199	-2.080188	-0.690665
C	1.653966	-0.548981	-1.773783
C	-4.903832	-1.535687	1.660008
C	-4.672589	-2.414213	2.863077
C	1.057398	0.437150	-3.804572
H	1.560607	-0.317630	2.107033
H	-3.237780	2.397941	-2.558706
H	3.948884	-1.666868	-2.550552
H	5.626384	-2.351434	1.317497
H	5.758476	-2.576428	-1.146172
H	-5.695134	-0.805334	1.838971
H	-5.185493	-2.119476	0.781664
H	-3.884933	-3.143663	2.679772
H	-4.403611	-1.828295	3.740836
H	-5.588596	-2.958434	3.090162
H	1.584354	0.854363	-4.658057
H	0.464053	1.213947	-3.322480
H	0.397163	-0.363971	-4.138242

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	1.730583
S2	O6	1.440786
S2	O5	1.442027
S2	N10	1.667055
S2	C14	1.779989
F3	C23	1.321513
O4	C18	1.299588
O4	C26	1.437702
O7	C25	1.322059
O7	C28	1.423791
O8	C25	1.202101
N9	C15	1.379431
N9	N11	1.340007
N9	C18	1.358529
N10	H29	1.011927
N10	C16	1.396673
N11	C14	1.304997
N12	C15	1.313883
N12	C14	1.338460
N13	C23	1.334344
N13	C18	1.292291
C15	C20	1.406768
C16	C19	1.398031
C16	C17	1.399725
C17	C21	1.389310
C17	C25	1.489529
C19	C22	1.383006
C20	H30	1.078206
C20	C23	1.359601
C21	H31	1.080625
C21	C24	1.383040
C22	H32	1.081144
C22	C24	1.382763
C24	H33	1.080849
C26	H34	1.091605
C26	H35	1.091618
C26	C27	1.507533
C27	H37	1.089087
C27	H38	1.089409
C27	H36	1.089082
C28	H40	1.089901
C28	H39	1.086364
C28	H41	1.090431

Total SCF energy

	Value	Units
Total Energy	-2187.67124499	Eh
Nuclear Repulsion	3134.60955655	Eh
Electronic Energy	-5322.28080154	Eh
One Electron Energy	-9238.76783302	Eh
Two Electron Energy	3916.48703147	Eh
Potential Energy	-4368.73691687	Eh
Kinetic Energy	2181.06567188	Eh
Virial Ratio	2.00302860
Dispersion correction	-0.022231087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09196	7.23672	-0.85524
y	-12.66458	10.86927	-1.79531
z	-5.03356	4.59716	-0.43640
μ [Debye]			5.17493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67124499	Eh
Final Single Point Energy	-2187.69347608
Nuclear Repulsion	3134.60955655	Eh
Dispersion correction	-0.022231087	Eh

Report data

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