cloransulam-methyl_CONF68_gas

Title:	cloransulam-methyl_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430611
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_CONF68_gas
Cl	4.605378	0.717426	1.719139
S	1.065501	0.667536	1.925890
F	-4.179273	0.718254	-3.206087
O	-4.176913	-0.470558	1.151446
O	0.652149	0.216943	3.226412
O	1.753428	1.904802	1.674088
O	0.524654	-1.447179	-2.566123
O	0.439771	-2.080279	-0.436848
N	-2.290617	0.337835	0.235001
N	1.978229	-0.558309	1.259114
N	-1.533179	0.217259	1.335171
N	-0.329589	1.078657	-0.382670
N	-4.185959	0.138163	-1.055604
C	-0.389548	0.672368	0.896736
C	-1.551718	0.858068	-0.807827
C	2.715435	-0.323566	0.084513
C	2.264898	-0.724803	-1.183595
C	-3.598555	-0.003493	0.087433
C	3.952955	0.314027	0.184780
C	-2.189088	1.024050	-2.051567
C	3.036238	-0.457741	-2.309897
C	4.704860	0.588497	-0.946414
C	-3.490955	0.633468	-2.081386
C	4.243213	0.205667	-2.191872
C	0.991136	-1.477412	-1.325498
C	-5.559242	-0.860143	1.048890
C	-5.987692	-1.370501	2.400136
C	-0.642014	-2.213096	-2.834803
H	1.493887	-1.449442	1.288040
H	-1.662705	1.423719	-2.903489
H	2.692797	-0.768233	-3.285273
H	5.656390	1.090483	-0.841539
H	4.835278	0.415026	-3.071838
H	-6.151453	0.001713	0.736300
H	-5.658723	-1.626389	0.278171
H	-5.398996	-2.232546	2.709565
H	-5.901871	-0.600827	3.165381
H	-7.031581	-1.677556	2.348242
H	-0.858525	-2.065333	-3.888849
H	-1.491068	-1.873691	-2.241653
H	-0.480360	-3.273373	-2.638703

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	1.715414
S2	O5	1.437098
S2	O6	1.437872
S2	C14	1.782231
S2	N10	1.667441
F3	C23	1.321334
O4	C18	1.297987
O4	C26	1.439836
O7	C25	1.325771
O7	C28	1.421243
O8	C25	1.207125
N9	C18	1.359773
N9	C15	1.379893
N9	N11	1.341128
N10	C16	1.406508
N10	H29	1.014663
N11	C14	1.306614
N12	C14	1.343706
N12	C15	1.312638
N13	C18	1.292921
N13	C23	1.334386
C15	C20	1.407366
C16	C17	1.404305
C16	C19	1.395720
C17	C25	1.486279
C17	C21	1.390987
C19	C22	1.385747
C20	H30	1.078233
C20	C23	1.359522
C21	H31	1.079683
C21	C24	1.382327
C22	H32	1.080925
C22	C24	1.382332
C24	H33	1.081070
C26	H35	1.091346
C26	C27	1.506619
C26	H34	1.091431
C27	H37	1.088744
C27	H38	1.089348
C27	H36	1.088775
C28	H41	1.090309
C28	H40	1.089915
C28	H39	1.086151

Total SCF energy

	Value	Units
Total Energy	-2187.67247109	Eh
Nuclear Repulsion	3197.10633032	Eh
Electronic Energy	-5384.77880140	Eh
One Electron Energy	-9363.40116926	Eh
Two Electron Energy	3978.62236785	Eh
Potential Energy	-4368.75948120	Eh
Kinetic Energy	2181.08701011	Eh
Virial Ratio	2.00301935
Dispersion correction	-0.024473683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.59571	18.96961	-1.62610
y	-13.45597	12.29601	-1.15995
z	-6.91714	4.61059	-2.30655
μ [Debye]			7.75555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67247109	Eh
Final Single Point Energy	-2187.69694477
Nuclear Repulsion	3197.10633032	Eh
Dispersion correction	-0.024473683	Eh

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