cloransulam-methyl_CONF72_gas

Title:	cloransulam-methyl_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430607
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_CONF72_gas
Cl	4.641007	0.663298	1.744136
S	1.097938	0.824206	1.911065
F	-4.120277	0.780747	-3.249378
O	-4.076704	-0.509087	1.079883
O	0.659917	0.468994	3.232364
O	1.838806	2.015091	1.595689
O	0.478045	-1.484717	-2.470611
O	0.347569	-2.014473	-0.315082
N	-2.230425	0.412551	0.192362
N	1.956495	-0.480484	1.325201
N	-1.477816	0.313001	1.296812
N	-0.295125	1.235033	-0.404183
N	-4.107300	0.148012	-1.113696
C	-0.349299	0.816741	0.871311
C	-1.506154	0.973920	-0.839442
C	2.709885	-0.352803	0.144670
C	2.245752	-0.792071	-1.106258
C	-3.519233	0.010808	0.029581
C	3.982515	0.215112	0.225168
C	-2.145305	1.137025	-2.082763
C	3.041779	-0.631066	-2.236080
C	4.760944	0.380796	-0.909194
C	-3.430574	0.695701	-2.125254
C	4.287154	-0.038764	-2.138273
C	0.934131	-1.481591	-1.225213
C	-5.438077	-0.962811	0.969484
C	-5.819795	-1.568899	2.295753
C	-0.712741	-2.218562	-2.721028
H	1.432409	-1.345023	1.410335
H	-1.633527	1.574634	-2.924870
H	2.688063	-0.970715	-3.198019
H	5.741694	0.826248	-0.818878
H	4.899179	0.085701	-3.020773
H	-6.077101	-0.115827	0.712569
H	-5.510253	-1.689191	0.158058
H	-5.754866	-0.840632	3.102793
H	-6.849152	-1.921858	2.243070
H	-5.185147	-2.417755	2.545681
H	-0.588675	-3.275824	-2.486625
H	-0.917343	-2.101193	-3.781180
H	-1.554495	-1.831158	-2.147636

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	1.715152
S2	C14	1.782032
S2	O6	1.437552
S2	O5	1.436617
S2	N10	1.668105
F3	C23	1.321582
O4	C26	1.439232
O4	C18	1.297767
O7	C25	1.326288
O7	C28	1.420989
O8	C25	1.206796
N9	C15	1.379972
N9	C18	1.359750
N9	N11	1.340202
N10	C16	1.406255
N10	H29	1.014565
N11	C14	1.307041
N12	C14	1.343424
N12	C15	1.313096
N13	C18	1.292954
N13	C23	1.334605
C15	C20	1.407467
C16	C17	1.404705
C16	C19	1.395921
C17	C25	1.486586
C17	C21	1.391431
C19	C22	1.385706
C20	H30	1.078222
C20	C23	1.359591
C21	H31	1.079724
C21	C24	1.382515
C22	H32	1.080951
C22	C24	1.382441
C24	H33	1.081144
C26	H34	1.091668
C26	H35	1.091444
C26	C27	1.507329
C27	H36	1.088991
C27	H37	1.089464
C27	H38	1.088944
C28	H39	1.090018
C28	H41	1.089683
C28	H40	1.086075

Total SCF energy

	Value	Units
Total Energy	-2187.67218508	Eh
Nuclear Repulsion	3203.73787593	Eh
Electronic Energy	-5391.41006101	Eh
One Electron Energy	-9376.63007901	Eh
Two Electron Energy	3985.22001800	Eh
Potential Energy	-4368.75149735	Eh
Kinetic Energy	2181.07931228	Eh
Virial Ratio	2.00302276
Dispersion correction	-0.024710347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.42331	18.84319	-1.58012
y	-14.88164	13.50104	-1.38059
z	-6.81935	4.54541	-2.27395
μ [Debye]			7.86466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67218508	Eh
Final Single Point Energy	-2187.69689542
Nuclear Repulsion	3203.73787593	Eh
Dispersion correction	-0.024710347	Eh

Report data

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