cloransulam-methyl_CONF171_gas

Title:	cloransulam-methyl_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430671
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_CONF171_gas
Cl	0.720243	2.190095	0.214988
S	0.583487	-1.737043	0.845823
F	-4.300404	2.259024	-2.881137
O	-3.824569	1.285081	1.506037
O	1.101123	-2.627763	-0.158990
O	0.202496	-2.155755	2.167174
O	3.845173	-2.156989	1.030105
O	4.389322	-2.767795	-1.047090
N	-2.413869	0.369770	0.018538
N	1.675874	-0.498386	1.034938
N	-1.685977	-0.307333	0.916720
N	-0.873066	-0.619511	-1.178084
N	-4.076567	1.776230	-0.720041
C	-0.796387	-0.866806	0.136327
C	-1.915571	0.176959	-1.254053
C	2.347965	0.045037	-0.070405
C	3.370859	-0.655588	-0.718394
C	-3.484088	1.173655	0.257172
C	1.990068	1.303143	-0.559742
C	-2.563531	0.823588	-2.321673
C	3.966524	-0.107199	-1.848094
C	2.622193	1.866836	-1.652096
C	-3.621825	1.597394	-1.961459
C	3.607488	1.147509	-2.305097
C	3.899279	-1.986748	-0.279742
C	-4.959939	2.106813	1.836285
C	-6.268007	1.391046	1.592690
C	4.276104	-3.414938	1.530878
H	1.429711	0.135454	1.785103
H	-2.226435	0.705252	-3.338910
H	4.731091	-0.673730	-2.360472
H	2.328130	2.847839	-1.997963
H	4.093833	1.569096	-3.173810
H	-4.821753	2.324577	2.893199
H	-4.909034	3.042313	1.277897
H	-7.084923	2.010618	1.963143
H	-6.442246	1.213989	0.533145
H	-6.304701	0.440347	2.123284
H	3.677354	-4.227972	1.120843
H	4.135373	-3.368195	2.607063
H	5.326904	-3.599635	1.306782

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	1.731862
S2	N10	1.662331
S2	O5	1.439089
S2	C14	1.778974
S2	O6	1.437513
F3	C23	1.320618
O4	C26	1.439921
O4	C18	1.299233
O7	C28	1.420884
O7	C25	1.321971
O8	C25	1.199583
N9	C15	1.380205
N9	N11	1.339786
N9	C18	1.359612
N10	H29	1.012471
N10	C16	1.403139
N11	C14	1.308967
N12	C14	1.339668
N12	C15	1.314136
N13	C23	1.334126
N13	C18	1.291926
C15	C20	1.406341
C16	C19	1.396557
C16	C17	1.398956
C17	C25	1.497875
C17	C21	1.389881
C19	C22	1.382233
C20	H30	1.078150
C20	C23	1.359601
C21	C24	1.382769
C21	H31	1.080764
C22	H32	1.080955
C22	C24	1.383708
C24	H33	1.081170
C26	H34	1.087926
C26	C27	1.510862
C26	H35	1.090664
C27	H37	1.088276
C27	H36	1.090164
C27	H38	1.089360
C28	H41	1.090189
C28	H40	1.086354
C28	H39	1.089796

Total SCF energy

	Value	Units
Total Energy	-2187.66988404	Eh
Nuclear Repulsion	3179.97446281	Eh
Electronic Energy	-5367.64434684	Eh
One Electron Energy	-9329.08610041	Eh
Two Electron Energy	3961.44175357	Eh
Potential Energy	-4368.75717191	Eh
Kinetic Energy	2181.08728787	Eh
Virial Ratio	2.00301803
Dispersion correction	-0.023874913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04746	0.90825	-1.13921
y	-2.78383	5.04399	2.26016
z	8.01236	-7.69731	0.31505
μ [Debye]			6.48303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66988404	Eh
Final Single Point Energy	-2187.69375895
Nuclear Repulsion	3179.97446281	Eh
Dispersion correction	-0.023874913	Eh

Report data

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