cloransulam-methyl_CONF314_gas

Title:	cloransulam-methyl_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430632
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_CONF314_gas
Cl	0.304183	-1.781638	-2.296948
S	0.879654	-1.049690	1.563004
F	-3.836496	3.183944	-2.128883
O	-4.364082	-0.558386	0.353320
O	0.303208	-2.108898	2.345366
O	1.728950	-0.015338	2.094985
O	4.675887	0.672912	1.317324
O	4.371654	-1.537175	1.493232
N	-2.307026	0.286308	0.060632
N	1.689599	-1.792149	0.321299
N	-1.678511	-0.625664	0.816931
N	-0.209129	0.897142	-0.000268
N	-4.104618	1.330299	-0.924058
C	-0.446015	-0.198141	0.737525
C	-1.408155	1.209398	-0.434475
C	2.342971	-1.056403	-0.678892
C	3.531314	-0.374180	-0.413191
C	-3.639814	0.370134	-0.194623
C	1.803441	-0.985591	-1.962993
C	-1.909246	2.252950	-1.233669
C	4.135117	0.370802	-1.418396
C	2.435162	-0.290021	-2.977016
C	-3.256453	2.236531	-1.414294
C	3.602644	0.397346	-2.695744
C	4.212905	-0.503415	0.912542
C	-5.788537	-0.530816	0.147121
C	-6.179314	-1.137460	-1.180270
C	5.307154	0.699071	2.590602
H	1.251240	-2.659495	0.038861
H	-1.260019	3.008076	-1.646703
H	5.044932	0.914615	-1.207179
H	2.004107	-0.272511	-3.968027
H	4.096348	0.957535	-3.477702
H	-6.181436	-1.113863	0.977265
H	-6.151310	0.493566	0.237733
H	-5.799054	-2.153358	-1.279647
H	-7.266678	-1.181071	-1.243673
H	-5.823422	-0.541113	-2.018360
H	6.188297	0.057930	2.620534
H	4.616344	0.388209	3.373723
H	5.602251	1.731570	2.755250

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	1.730026
S2	O6	1.440205
S2	N10	1.658037
S2	C14	1.778749
S2	O5	1.437464
F3	C23	1.320863
O4	C26	1.439566
O4	C18	1.298828
O7	C28	1.421415
O7	C25	1.327383
O8	C25	1.196270
N9	C15	1.380288
N9	C18	1.359598
N9	N11	1.341161
N10	H29	1.012037
N10	C16	1.403068
N11	C14	1.306954
N12	C15	1.312899
N12	C14	1.341677
N13	C18	1.292298
N13	C23	1.334530
C15	C20	1.406700
C16	C17	1.395774
C16	C19	1.394641
C17	C25	1.496274
C17	C21	1.389249
C19	C22	1.382437
C20	H30	1.078104
C20	C23	1.359361
C21	H31	1.080791
C21	C24	1.384142
C22	H32	1.080841
C22	C24	1.383691
C24	H33	1.081209
C26	C27	1.510858
C26	H34	1.087866
C26	H35	1.090492
C27	H38	1.088432
C27	H37	1.090084
C27	H36	1.089276
C28	H41	1.086391
C28	H40	1.089556
C28	H39	1.090124

Total SCF energy

	Value	Units
Total Energy	-2187.67001861	Eh
Nuclear Repulsion	3158.35323494	Eh
Electronic Energy	-5346.02325355	Eh
One Electron Energy	-9286.11237604	Eh
Two Electron Energy	3940.08912249	Eh
Potential Energy	-4368.75721839	Eh
Kinetic Energy	2181.08719977	Eh
Virial Ratio	2.00301814
Dispersion correction	-0.023177031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06343	-0.17948	-1.24290
y	0.52814	0.37463	0.90277
z	2.30337	-4.10465	-1.80128
μ [Debye]			6.01737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67001861	Eh
Final Single Point Energy	-2187.69319565
Nuclear Repulsion	3158.35323494	Eh
Dispersion correction	-0.023177031	Eh

Report data

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