cloransulam-methyl_CONF20_gas

Title:	cloransulam-methyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430659
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_CONF20_gas
Cl	4.725229	1.030822	-0.039201
S	1.484399	1.859659	1.228919
F	-5.552840	-0.195442	0.754897
O	-2.172180	-0.004853	-2.242548
O	1.517868	2.423551	2.548933
O	2.000586	2.509486	0.055106
O	-0.544877	-2.423884	-0.169232
O	0.276725	-1.598510	1.725179
N	-1.819215	0.689407	-0.140225
N	2.203107	0.353455	1.337677
N	-0.533512	1.019046	-0.321907
N	-1.166579	1.408870	1.820298
N	-3.890666	-0.119575	-0.725509
C	-0.213481	1.434640	0.879685
C	-2.199628	0.931299	1.164732
C	2.430818	-0.387726	0.163981
C	1.560971	-1.398898	-0.279217
C	-2.674040	0.165307	-1.057302
C	3.573315	-0.112897	-0.589581
C	-3.527076	0.634502	1.526425
C	1.833592	-2.082247	-1.459488
C	3.830257	-0.795728	-1.767888
C	-4.290812	0.121017	0.525112
C	2.957126	-1.774643	-2.203804
C	0.385980	-1.792114	0.540322
C	-2.987930	-0.613634	-3.257359
C	-3.062157	-2.114839	-3.095706
C	-1.650845	-2.949143	0.557130
H	1.828486	-0.180714	2.115202
H	-3.890242	0.807798	2.526819
H	1.167657	-2.862549	-1.796799
H	4.722586	-0.562629	-2.331751
H	3.164498	-2.309998	-3.119987
H	-3.981039	-0.162748	-3.252166
H	-2.488519	-0.343473	-4.185291
H	-2.066395	-2.552531	-3.029792
H	-3.634912	-2.397211	-2.214100
H	-3.560971	-2.543955	-3.964655
H	-1.331693	-3.688883	1.291504
H	-2.293243	-3.422028	-0.180213
H	-2.205264	-2.166659	1.076370

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	1.714035
S2	C14	1.784769
S2	O5	1.435803
S2	N10	1.672429
S2	O6	1.437554
F3	C23	1.321235
O4	C18	1.298317
O4	C26	1.437325
O7	C25	1.330073
O7	C28	1.423609
O8	C25	1.205531
N9	C15	1.380630
N9	C18	1.358837
N9	N11	1.339665
N10	C16	1.406685
N10	H29	1.014999
N11	C14	1.311092
N12	C14	1.339333
N12	C15	1.313404
N13	C18	1.292835
N13	C23	1.334936
C15	C20	1.407490
C16	C19	1.395953
C16	C17	1.405534
C17	C21	1.390801
C17	C25	1.485553
C19	C22	1.385888
C20	H30	1.078290
C20	C23	1.359995
C21	C24	1.382373
C21	H31	1.079870
C22	H32	1.080985
C22	C24	1.382264
C24	H33	1.081203
C26	H35	1.087868
C26	C27	1.511707
C26	H34	1.090684
C27	H37	1.088582
C27	H38	1.089967
C27	H36	1.089707
C28	H39	1.090128
C28	H41	1.090537
C28	H40	1.086264

Total SCF energy

	Value	Units
Total Energy	-2187.66947977	Eh
Nuclear Repulsion	3284.68492813	Eh
Electronic Energy	-5472.35440790	Eh
One Electron Energy	-9538.02105070	Eh
Two Electron Energy	4065.66664279	Eh
Potential Energy	-4368.74892272	Eh
Kinetic Energy	2181.07944295	Eh
Virial Ratio	2.00302146
Dispersion correction	-0.027558035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.70734	12.98064	-1.72670
y	-22.28151	19.61026	-2.67126
z	-16.49245	14.32458	-2.16787
μ [Debye]			9.78402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66947977	Eh
Final Single Point Energy	-2187.69703781
Nuclear Repulsion	3284.68492813	Eh
Dispersion correction	-0.027558035	Eh

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