cloransulam-methyl_CONF36_gas

Title:	cloransulam-methyl_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430627
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_CONF36_gas
Cl	1.182197	1.247802	-1.617285
S	0.881940	-0.004138	1.453312
F	-5.168865	3.727689	-0.371131
O	-3.932322	-0.585693	-0.937776
O	0.517634	-0.791360	2.606679
O	1.869639	1.040653	1.502212
O	4.683975	-3.466601	0.660510
O	2.474955	-3.428558	0.908060
N	-2.521660	0.838849	0.070925
N	1.290632	-1.087443	0.243772
N	-1.543221	-0.054928	0.275369
N	-0.936060	1.988813	1.044982
N	-4.570292	1.599670	-0.647725
C	-0.640705	0.697616	0.847279
C	-2.147023	2.080566	0.542981
C	2.432707	-0.899436	-0.541102
C	3.521475	-1.789371	-0.480121
C	-3.726544	0.628620	-0.521472
C	2.508044	0.166248	-1.440495
C	-3.061763	3.140891	0.406415
C	4.634222	-1.587016	-1.292850
C	3.625057	0.365691	-2.231010
C	-4.235610	2.808781	-0.193683
C	4.690464	-0.513722	-2.159213
C	3.481298	-2.963021	0.429891
C	-5.191742	-0.893695	-1.561137
C	-6.289328	-1.113962	-0.545911
C	4.751758	-4.593254	1.528228
H	1.179162	-2.044868	0.572114
H	-2.829926	4.133748	0.757152
H	5.464443	-2.275804	-1.244179
H	3.647893	1.204531	-2.912654
H	5.558350	-0.362094	-2.785327
H	-5.455147	-0.103517	-2.265175
H	-4.987102	-1.803893	-2.120995
H	-7.188937	-1.447375	-1.063465
H	-6.014856	-1.883419	0.174598
H	-6.535686	-0.198575	-0.011011
H	4.200460	-5.443111	1.126208
H	4.359631	-4.356136	2.516906
H	5.805605	-4.844152	1.604904

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	1.720141
S2	O6	1.438586
S2	N10	1.674385
S2	O5	1.443154
S2	C14	1.782746
F3	C23	1.321682
O4	C18	1.300081
O4	C26	1.438604
O7	C25	1.324088
O7	C28	1.423684
O8	C25	1.207517
N9	C18	1.358998
N9	C15	1.380236
N9	N11	1.340887
N10	C16	1.398467
N10	H29	1.018281
N11	C14	1.306881
N12	C14	1.339220
N12	C15	1.314099
N13	C18	1.292590
N13	C23	1.334210
C15	C20	1.407014
C16	C19	1.396519
C16	C17	1.407522
C17	C21	1.392725
C17	C25	1.485662
C19	C22	1.382899
C20	H30	1.078207
C20	C23	1.359534
C21	C24	1.380474
C21	H31	1.079845
C22	C24	1.383334
C22	H32	1.081116
C24	H33	1.080850
C26	C27	1.511257
C26	H35	1.088016
C26	H34	1.090611
C27	H38	1.088459
C27	H37	1.089281
C27	H36	1.090102
C28	H41	1.086012
C28	H40	1.089712
C28	H39	1.089865

Total SCF energy

	Value	Units
Total Energy	-2187.67274102	Eh
Nuclear Repulsion	3087.83735847	Eh
Electronic Energy	-5275.51009949	Eh
One Electron Energy	-9145.34536706	Eh
Two Electron Energy	3869.83526757	Eh
Potential Energy	-4368.74612829	Eh
Kinetic Energy	2181.07338727	Eh
Virial Ratio	2.00302574
Dispersion correction	-0.020815683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70092	-0.91912	-0.21819
y	-22.79036	21.58059	-1.20977
z	-2.27754	0.53128	-1.74626
μ [Debye]			5.42813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67274102	Eh
Final Single Point Energy	-2187.6935567
Nuclear Repulsion	3087.83735847	Eh
Dispersion correction	-0.020815683	Eh

Report data

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