cloransulam-methyl_CONF21_gas

Title:	cloransulam-methyl_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430656
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_CONF21_gas
Cl	4.725160	1.045655	-0.055479
S	1.482556	1.867388	1.206293
F	-5.567672	-0.150095	0.761379
O	-2.180208	-0.056722	-2.232912
O	1.515037	2.442845	2.521408
O	1.995622	2.509286	0.026616
O	-0.522270	-2.444631	-0.155621
O	0.281424	-1.581789	1.729623
N	-1.823251	0.678276	-0.144422
N	2.207238	0.365273	1.327806
N	-0.535473	0.997546	-0.331054
N	-1.169102	1.434177	1.801944
N	-3.901797	-0.122124	-0.716795
C	-0.214838	1.435540	0.862469
C	-2.204021	0.949621	1.154721
C	2.439936	-0.386055	0.161723
C	1.577318	-1.408144	-0.270478
C	-2.681808	0.143772	-1.052130
C	3.581427	-0.112059	-0.593846
C	-3.534351	0.672049	1.520240
C	1.857502	-2.105220	-1.441084
C	3.845184	-0.807966	-1.762931
C	-4.301819	0.147346	0.527865
C	2.980366	-1.799503	-2.187078
C	0.400028	-1.794892	0.548900
C	-3.003475	-0.673206	-3.236834
C	-3.103533	-2.169425	-3.044934
C	-1.633286	-2.957642	0.571625
H	1.833973	-0.163346	2.109547
H	-3.897251	0.869312	2.516260
H	1.197908	-2.894640	-1.769525
H	4.736417	-0.575228	-2.328710
H	3.193431	-2.345213	-3.095846
H	-3.988997	-0.205912	-3.243771
H	-2.497649	-0.430771	-4.168959
H	-3.609115	-2.607028	-3.905725
H	-2.115381	-2.622748	-2.969877
H	-3.681669	-2.424258	-2.158474
H	-2.194982	-2.165654	1.068600
H	-1.319049	-3.680217	1.325043
H	-2.267563	-3.448294	-0.161338

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	1.714137
S2	C14	1.784896
S2	O5	1.435874
S2	N10	1.672208
S2	O6	1.437674
F3	C23	1.321130
O4	C18	1.298479
O4	C26	1.437248
O7	C25	1.330092
O7	C28	1.423525
O8	C25	1.205648
N9	C18	1.358951
N9	C15	1.380720
N9	N11	1.339827
N10	C16	1.406553
N10	H29	1.014832
N11	C14	1.311161
N12	C14	1.339117
N12	C15	1.313297
N13	C23	1.334845
N13	C18	1.292874
C15	C20	1.407277
C16	C19	1.396052
C16	C17	1.405551
C17	C21	1.390948
C17	C25	1.485586
C19	C22	1.385862
C20	C23	1.359827
C20	H30	1.078269
C21	C24	1.382315
C21	H31	1.079871
C22	H32	1.081004
C22	C24	1.382373
C24	H33	1.081229
C26	H34	1.090718
C26	H35	1.087884
C26	C27	1.511790
C27	H38	1.088574
C27	H36	1.089987
C27	H37	1.089761
C28	H40	1.090183
C28	H39	1.090748
C28	H41	1.086408

Total SCF energy

	Value	Units
Total Energy	-2187.66953537	Eh
Nuclear Repulsion	3282.30842546	Eh
Electronic Energy	-5469.97796084	Eh
One Electron Energy	-9533.28172840	Eh
Two Electron Energy	4063.30376757	Eh
Potential Energy	-4368.74739420	Eh
Kinetic Energy	2181.07785883	Eh
Virial Ratio	2.00302221
Dispersion correction	-0.027463287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.73275	13.00970	-1.72305
y	-22.61477	19.91179	-2.70298
z	-16.20090	14.06637	-2.13453
μ [Debye]			9.78880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66953537	Eh
Final Single Point Energy	-2187.69699866
Nuclear Repulsion	3282.30842546	Eh
Dispersion correction	-0.027463287	Eh

Report data

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