metsulfuron-methyl_CONF19_gas

Title:	metsulfuron-methyl_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426255
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metsulfuron-methyl_CONF19_gas
S	1.603865	0.394359	1.575189
O	1.502487	-1.011273	1.905319
O	2.085410	1.353574	2.535376
O	2.285579	-2.712104	-1.138781
O	0.465082	-1.456250	-0.824120
O	0.504418	2.936650	0.416077
O	-3.340783	-2.058507	0.812364
N	0.057444	0.808029	1.097606
N	-1.546690	2.093908	0.006104
N	-3.615493	1.556393	-0.775025
N	-2.388719	-0.024309	0.462053
N	-4.514323	-0.582579	-0.372116
C	2.584005	0.568732	0.096807
C	2.610311	-0.420123	-0.887729
C	3.409302	1.677966	0.014940
C	3.498434	-0.278303	-1.946137
C	4.266853	1.818057	-1.064921
C	4.315217	0.838117	-2.040035
C	1.656672	-1.569401	-0.916751
C	-0.251834	2.006089	0.516287
C	-2.544057	1.166366	-0.099860
C	-4.569873	0.638211	-0.882760
C	-3.403887	-0.858418	0.291104
C	1.477328	-3.880810	-1.228114
C	-5.787069	0.997020	-1.665262
C	-2.180423	-2.425238	1.550695
H	3.383036	2.426981	0.792302
H	-0.625160	0.048038	1.024922
H	3.543779	-1.039638	-2.712710
H	4.901682	2.690573	-1.133494
H	4.991659	0.936592	-2.878216
H	-6.668389	0.517663	-1.245827
H	-5.677039	0.634973	-2.689475
H	-5.924236	2.074350	-1.703516
H	2.161588	-4.701331	-1.422680
H	0.947296	-4.063677	-0.293457
H	-2.363841	-3.439362	1.894298
H	-1.284831	-2.405609	0.929894
H	-2.030542	-1.776821	2.414610
H	0.751407	-3.808244	-2.037881
H	-1.748885	2.977819	-0.438147

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.782328
S1	N8	1.670517
S1	O2	1.447434
S1	O3	1.440117
O4	C24	1.423771
O4	C19	1.323099
O5	C19	1.200529
O6	C20	1.203288
O7	C26	1.423397
O7	C23	1.309927
N8	C20	1.367089
N8	H28	1.024118
N9	C20	1.394507
N9	C21	1.366127
N9	H41	1.009723
N10	C22	1.328724
N10	C21	1.325120
N11	C21	1.325739
N11	C23	1.324963
N12	C22	1.324451
N12	C23	1.322504
C13	C14	1.395649
C13	C15	1.384997
C14	C19	1.493690
C14	C16	1.388921
C15	C17	1.386044
C15	H27	1.079817
C16	C18	1.386487
C16	H29	1.081352
C17	C18	1.383282
C17	H30	1.081200
C18	H31	1.081581
C22	C25	1.490845
C24	H36	1.089935
C24	H40	1.089931
C24	H35	1.085966
C25	H33	1.091878
C25	H32	1.087398
C25	H34	1.086701
C26	H39	1.090531
C26	H38	1.089892
C26	H37	1.086348

Total SCF energy

	Value	Units
Total Energy	-1666.00833147	Eh
Nuclear Repulsion	2695.12732989	Eh
Electronic Energy	-4361.13566136	Eh
One Electron Energy	-7640.45633498	Eh
Two Electron Energy	3279.32067363	Eh
Potential Energy	-3326.17061473	Eh
Kinetic Energy	1660.16228326	Eh
Virial Ratio	2.00352137
Dispersion correction	-0.022516010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15384	5.29473	0.14089
y	-8.92083	8.08078	-0.84005
z	-9.15503	7.37164	-1.78339
μ [Debye]			5.02352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00833147	Eh
Final Single Point Energy	-1666.03084748
Nuclear Repulsion	2695.12732989	Eh
Dispersion correction	-0.022516010	Eh

Report data

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