cloransulam-methyl_CONF46_gas

Title:	cloransulam-methyl_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430619
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_CONF46_gas
Cl	4.727559	0.637057	1.595975
S	1.200951	0.888006	1.954349
F	-4.109363	0.739964	-3.098264
O	-4.006620	-0.389636	1.279940
O	0.802094	0.562993	3.295729
O	1.962568	2.053691	1.597040
O	0.299705	-1.538010	-2.333515
O	0.271642	-1.999125	-0.159147
N	-2.173637	0.487464	0.328305
N	1.998097	-0.452757	1.355435
N	-1.400708	0.412486	1.421223
N	-0.244869	1.281430	-0.326041
N	-4.066321	0.177400	-0.942591
C	-0.277563	0.896806	0.960730
C	-1.464823	1.015291	-0.731726
C	2.687178	-0.371482	0.131836
C	2.147246	-0.834025	-1.080930
C	-3.464429	0.080416	0.198473
C	3.973573	0.170694	0.127529
C	-2.121434	1.140649	-1.969601
C	2.883565	-0.716997	-2.255778
C	4.691340	0.292590	-1.051598
C	-3.405758	0.695173	-1.980042
C	4.142973	-0.147120	-2.241915
C	0.821106	-1.505524	-1.113645
C	-5.349849	-0.902074	1.213440
C	-5.389470	-2.301472	0.643653
C	-0.911725	-2.263191	-2.497080
H	1.449071	-1.297377	1.479551
H	-1.620489	1.548120	-2.833007
H	2.471871	-1.074731	-3.187646
H	5.684169	0.719326	-1.026490
H	4.707576	-0.057208	-3.159501
H	-5.682515	-0.890019	2.249094
H	-5.975393	-0.219060	0.637846
H	-5.096822	-2.320169	-0.404685
H	-4.744353	-2.976233	1.205088
H	-6.408712	-2.682558	0.708386
H	-1.709433	-1.869341	-1.867568
H	-0.777773	-3.320392	-2.266540
H	-1.188686	-2.149272	-3.541251

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	1.715320
S2	C14	1.781393
S2	O6	1.437551
S2	O5	1.436670
S2	N10	1.670864
F3	C23	1.321925
O4	C26	1.439194
O4	C18	1.297879
O7	C25	1.327026
O7	C28	1.421339
O8	C25	1.206905
N9	C15	1.380103
N9	C18	1.359665
N9	N11	1.340713
N10	C16	1.406639
N10	H29	1.014996
N11	C14	1.306933
N12	C14	1.343423
N12	C15	1.312897
N13	C18	1.293718
N13	C23	1.334443
C15	C20	1.406836
C16	C17	1.405800
C16	C19	1.395989
C17	C25	1.486818
C17	C21	1.391449
C19	C22	1.385781
C20	H30	1.078169
C20	C23	1.359429
C21	H31	1.079742
C21	C24	1.382411
C22	H32	1.080946
C22	C24	1.382355
C24	H33	1.081122
C26	H35	1.090469
C26	H34	1.087838
C26	C27	1.511470
C27	H38	1.090079
C27	H36	1.088579
C27	H37	1.089352
C28	H40	1.090305
C28	H39	1.089835
C28	H41	1.086268

Total SCF energy

	Value	Units
Total Energy	-2187.67089168	Eh
Nuclear Repulsion	3226.16188602	Eh
Electronic Energy	-5413.83277770	Eh
One Electron Energy	-9421.36878702	Eh
Two Electron Energy	4007.53600932	Eh
Potential Energy	-4368.74325727	Eh
Kinetic Energy	2181.07236558	Eh
Virial Ratio	2.00302536
Dispersion correction	-0.025600695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41612	18.70618	-1.70994
y	-17.07049	15.57390	-1.49659
z	-10.36475	8.01931	-2.34544
μ [Debye]			8.30072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67089168	Eh
Final Single Point Energy	-2187.69649238
Nuclear Repulsion	3226.16188602	Eh
Dispersion correction	-0.025600695	Eh

Report data

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