cloransulam-methyl_CONF243_gas

Title:	cloransulam-methyl_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430646
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_CONF243_gas
Cl	0.182982	-0.701708	-2.416909
S	0.670371	-1.345694	1.484662
F	-3.749098	3.821893	-1.258253
O	-4.529572	-0.352318	0.282942
O	0.066215	-2.579678	1.906764
O	1.535644	-0.544363	2.311952
O	4.558691	0.052590	1.896205
O	4.134849	-2.039962	1.227163
N	-2.431569	0.452745	0.309702
N	1.480489	-1.683532	0.076285
N	-1.862983	-0.644572	0.833051
N	-0.322459	0.990060	0.516613
N	-4.138271	1.766042	-0.500123
C	-0.619319	-0.252319	0.927147
C	-1.487392	1.441331	0.114540
C	2.192451	-0.686554	-0.608845
C	3.402156	-0.205697	-0.106282
C	-3.744404	0.645717	0.009805
C	1.691189	-0.135583	-1.787623
C	-1.912691	2.662349	-0.439580
C	4.056966	0.830378	-0.759469
C	2.369025	0.861032	-2.465074
C	-3.241231	2.728931	-0.718432
C	3.551032	1.350969	-1.938026
C	4.044781	-0.856039	1.077188
C	-5.939895	-0.201734	0.034503
C	-6.292693	-0.406536	-1.420601
C	5.160771	-0.441519	3.085025
H	1.029438	-2.400165	-0.478024
H	-1.220770	3.468502	-0.623040
H	4.981986	1.217395	-0.356238
H	1.962586	1.261241	-3.383294
H	4.078609	2.142855	-2.451572
H	-6.394143	-0.967124	0.660011
H	-6.269216	0.776554	0.387153
H	-7.377665	-0.388826	-1.525487
H	-5.887018	0.382335	-2.050869
H	-5.939657	-1.370640	-1.784208
H	5.496672	0.433002	3.635103
H	6.011869	-1.088168	2.869755
H	4.439355	-0.994904	3.685835

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	1.729505
S2	O6	1.440568
S2	N10	1.659503
S2	C14	1.780335
S2	O5	1.437321
F3	C23	1.320569
O4	C26	1.439933
O4	C18	1.298910
O7	C28	1.421245
O7	C25	1.326838
O8	C25	1.196778
N9	C15	1.380891
N9	C18	1.360409
N9	N11	1.342121
N10	C16	1.403659
N10	H29	1.012061
N11	C14	1.307447
N12	C15	1.312394
N12	C14	1.341704
N13	C23	1.333977
N13	C18	1.292395
C15	C20	1.406703
C16	C17	1.395414
C16	C19	1.394400
C17	C21	1.388842
C17	C25	1.495498
C19	C22	1.382622
C20	C23	1.359121
C20	H30	1.078098
C21	H31	1.080759
C21	C24	1.384190
C22	C24	1.383820
C22	H32	1.080966
C24	H33	1.081273
C26	C27	1.511204
C26	H34	1.087853
C26	H35	1.090808
C27	H36	1.090174
C27	H37	1.088176
C27	H38	1.089193
C28	H40	1.090350
C28	H41	1.089793
C28	H39	1.086371

Total SCF energy

	Value	Units
Total Energy	-2187.66975028	Eh
Nuclear Repulsion	3167.54016038	Eh
Electronic Energy	-5355.20991065	Eh
One Electron Energy	-9304.47739045	Eh
Two Electron Energy	3949.26747980	Eh
Potential Energy	-4368.74762850	Eh
Kinetic Energy	2181.07787822	Eh
Virial Ratio	2.00302230
Dispersion correction	-0.023509440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07233	-0.07607	-1.14840
y	-0.78468	2.23025	1.44557
z	2.78961	-4.20182	-1.41220
μ [Debye]			5.90815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66975028	Eh
Final Single Point Energy	-2187.69325972
Nuclear Repulsion	3167.54016038	Eh
Dispersion correction	-0.023509440	Eh

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