cloransulam-methyl_CONF186_gas

Title:	cloransulam-methyl_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430663
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_CONF186_gas
Cl	4.598803	1.306735	0.430437
S	1.335253	0.931223	1.974378
F	-5.406055	-1.497500	0.367748
O	-2.604302	1.427904	-1.634581
O	1.468573	0.663578	3.383212
O	1.632783	2.209664	1.383592
O	0.939561	-2.642429	0.231847
O	-0.617662	-1.714071	-1.075546
N	-1.997362	0.477129	0.303592
N	2.174714	-0.290175	1.207608
N	-0.804812	1.077810	0.378838
N	-1.078630	-0.382179	2.092061
N	-4.029054	-0.060287	-0.632478
C	-0.317282	0.522156	1.457941
C	-2.163163	-0.405816	1.346850
C	2.441589	-0.194766	-0.171873
C	1.592365	-0.828996	-1.080497
C	-2.922089	0.604026	-0.683761
C	3.499552	0.568662	-0.664050
C	-3.371076	-1.122888	1.417936
C	1.756018	-0.637030	-2.445078
C	3.691144	0.723588	-2.027319
C	-4.235878	-0.883968	0.395749
C	2.806143	0.133713	-2.913333
C	0.502596	-1.748887	-0.636736
C	-3.515610	1.573817	-2.736571
C	-2.872171	2.510255	-3.727983
C	-0.013626	-3.557580	0.762909
H	2.842181	-0.752927	1.810845
H	-3.577141	-1.806358	2.225917
H	1.070797	-1.106839	-3.137143
H	4.518876	1.318066	-2.387528
H	2.944715	0.272299	-3.976832
H	-3.709279	0.593303	-3.175240
H	-4.465611	1.965405	-2.367826
H	-3.539590	2.645238	-4.578511
H	-2.682287	3.489265	-3.290441
H	-1.929615	2.110714	-4.099650
H	-0.756667	-3.037940	1.366803
H	0.550301	-4.237633	1.394775
H	-0.515122	-4.119405	-0.024686

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	1.717849
S2	O5	1.440216
S2	C14	1.779021
S2	O6	1.439432
S2	N10	1.668665
F3	C23	1.321560
O4	C26	1.437413
O4	C18	1.297622
O7	C28	1.424112
O7	C25	1.320527
O8	C25	1.203638
N9	C15	1.376760
N9	N11	1.337406
N9	C18	1.358709
N10	H29	1.011705
N10	C16	1.408294
N11	C14	1.308014
N12	C15	1.316096
N12	C14	1.341485
N13	C23	1.333596
N13	C18	1.292019
C15	C20	1.406520
C16	C17	1.396075
C16	C19	1.394398
C17	C21	1.387701
C17	C25	1.493559
C19	C22	1.385356
C20	H30	1.078159
C20	C23	1.360085
C21	C24	1.384222
C21	H31	1.081297
C22	C24	1.384269
C22	H32	1.080877
C24	H33	1.081406
C26	H34	1.091488
C26	H35	1.091703
C26	C27	1.507922
C27	H37	1.089018
C27	H36	1.089526
C27	H38	1.089119
C28	H41	1.089702
C28	H40	1.086159
C28	H39	1.089414

Total SCF energy

	Value	Units
Total Energy	-2187.66776999	Eh
Nuclear Repulsion	3254.48107194	Eh
Electronic Energy	-5442.14884193	Eh
One Electron Energy	-9478.40574435	Eh
Two Electron Energy	4036.25690242	Eh
Potential Energy	-4368.74779115	Eh
Kinetic Energy	2181.08002115	Eh
Virial Ratio	2.00302041
Dispersion correction	-0.025821926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.64487	9.14031	-0.50456
y	-3.42028	2.38265	-1.03763
z	-20.09951	17.91747	-2.18204
μ [Debye]			6.27395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66776999	Eh
Final Single Point Energy	-2187.69359192
Nuclear Repulsion	3254.48107194	Eh
Dispersion correction	-0.025821926	Eh

Report data

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