cloransulam-methyl_CONF185_gas

Title:	cloransulam-methyl_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430664
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_CONF185_gas
Cl	0.130935	-0.477940	-2.312185
S	0.813454	-0.797628	1.621118
F	-4.107801	3.733759	-1.384999
O	-4.441119	-0.392216	0.434307
O	0.291262	-1.942755	2.316424
O	1.764538	0.124586	2.185052
O	3.815162	-1.847039	1.404944
O	5.150524	-0.063282	1.488699
N	-2.447621	0.639306	0.407784
N	1.443808	-1.355895	0.190476
N	-1.770875	-0.354102	1.002759
N	-0.400210	1.394355	0.544073
N	-4.279453	1.699991	-0.492736
C	-0.570859	0.165057	1.050736
C	-1.608627	1.699138	0.129186
C	2.242756	-0.539092	-0.620978
C	3.544127	-0.184657	-0.246945
C	-3.770840	0.667502	0.094659
C	1.737686	-0.051446	-1.828217
C	-2.159789	2.826856	-0.506026
C	4.274147	0.678183	-1.056339
C	2.488427	0.765500	-2.652527
C	-3.488804	2.736432	-0.778363
C	3.758504	1.141889	-2.252364
C	4.244231	-0.669296	0.986908
C	-5.847895	-0.441711	0.130565
C	-6.102908	-0.823625	-1.308767
C	4.357021	-2.330836	2.626048
H	0.855182	-2.038698	-0.269521
H	-1.555579	3.684915	-0.752882
H	5.264732	0.973619	-0.740879
H	2.071464	1.119365	-3.584947
H	4.346210	1.798693	-2.878538
H	-6.232731	-1.197377	0.812047
H	-6.308813	0.515798	0.375492
H	-5.628845	-1.771961	-1.558194
H	-7.176445	-0.939011	-1.459358
H	-5.753604	-0.058325	-1.999472
H	4.178171	-1.630057	3.441315
H	5.428198	-2.516962	2.545653
H	3.837476	-3.262826	2.830131

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	1.731407
S2	O5	1.437863
S2	N10	1.660044
S2	O6	1.439813
S2	C14	1.780006
F3	C23	1.321297
O4	C26	1.440044
O4	C18	1.299091
O7	C25	1.321338
O7	C28	1.420833
O8	C25	1.200173
N9	C15	1.380135
N9	C18	1.360055
N9	N11	1.341208
N10	C16	1.401407
N10	H29	1.012076
N11	C14	1.308383
N12	C15	1.313505
N12	C14	1.340523
N13	C18	1.292189
N13	C23	1.334511
C15	C20	1.406777
C16	C17	1.399675
C16	C19	1.396539
C17	C21	1.390159
C17	C25	1.499138
C19	C22	1.382208
C20	H30	1.078088
C20	C23	1.359641
C21	H31	1.080766
C21	C24	1.382529
C22	C24	1.383797
C22	H32	1.080965
C24	H33	1.081149
C26	H35	1.090531
C26	H34	1.087910
C26	C27	1.510817
C27	H38	1.088472
C27	H37	1.090171
C27	H36	1.089170
C28	H40	1.090196
C28	H39	1.089834
C28	H41	1.086362

Total SCF energy

	Value	Units
Total Energy	-2187.67014077	Eh
Nuclear Repulsion	3166.83835375	Eh
Electronic Energy	-5354.50849453	Eh
One Electron Energy	-9302.86722986	Eh
Two Electron Energy	3948.35873534	Eh
Potential Energy	-4368.74608443	Eh
Kinetic Energy	2181.07594365	Eh
Virial Ratio	2.00302337
Dispersion correction	-0.023530244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22714	0.39297	-1.83417
y	-9.07644	8.89796	-0.17848
z	1.10067	-2.87322	-1.77254
μ [Debye]			6.49923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67014077	Eh
Final Single Point Energy	-2187.69367102
Nuclear Repulsion	3166.83835375	Eh
Dispersion correction	-0.023530244	Eh

Report data

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