metsulfuron-methyl_CONF3_gas

Title:	metsulfuron-methyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429824
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_CONF3_gas
S	1.461971	0.165659	-1.627355
O	1.797998	0.989521	-2.759438
O	1.368295	-1.273839	-1.746007
O	2.558218	-2.578618	1.234156
O	0.671220	-1.383984	1.136858
O	0.417844	2.836378	-0.772047
O	-3.421055	-2.142844	-0.161521
N	-0.032780	0.619471	-1.036738
N	-1.612427	2.080621	-0.148210
N	-3.712150	1.719573	0.645587
N	-2.458066	-0.085260	-0.192421
N	-4.630250	-0.448952	0.633061
C	2.599557	0.549907	-0.312972
C	2.765551	-0.306746	0.775155
C	3.396812	1.672026	-0.466452
C	3.759594	-0.019736	1.701380
C	4.366889	1.957580	0.481493
C	4.549478	1.111431	1.561189
C	1.864745	-1.469262	1.040666
C	-0.333870	1.902037	-0.673169
C	-2.623101	1.197443	0.104876
C	-4.687641	0.848515	0.887704
C	-3.492167	-0.860591	0.095217
C	1.813654	-3.756662	1.523737
C	-5.948439	1.387812	1.472608
C	-2.223768	-2.662390	-0.729627
H	3.262444	2.315486	-1.323254
H	-0.693427	-0.124681	-0.797112
H	3.912295	-0.678777	2.545299
H	4.983196	2.838396	0.365978
H	5.312497	1.325585	2.297299
H	-6.531835	1.877451	0.690630
H	-5.730499	2.139736	2.228399
H	-6.550545	0.590168	1.898172
H	2.546681	-4.545430	1.664341
H	1.217239	-3.644419	2.429221
H	-2.407282	-3.723816	-0.870707
H	-2.003066	-2.206318	-1.695503
H	-1.370068	-2.522514	-0.066507
H	1.154702	-4.017029	0.695315
H	-1.814826	3.034625	0.113388

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	1.780267
S1	O2	1.439887
S1	O3	1.447414
S1	N8	1.670046
O4	C24	1.423383
O4	C19	1.322503
O5	C19	1.200428
O6	C20	1.203264
O7	C23	1.309635
O7	C26	1.423436
N8	C20	1.366680
N8	H28	1.023542
N9	C20	1.393622
N9	H41	1.009714
N9	C21	1.365840
N10	C22	1.330017
N10	C21	1.323260
N11	C23	1.324099
N11	C21	1.327008
N12	C23	1.324370
N12	C22	1.323464
C13	C15	1.385035
C13	C14	1.394786
C14	C16	1.388664
C14	C19	1.494453
C15	H27	1.079910
C15	C17	1.386070
C16	C18	1.386762
C16	H29	1.081597
C17	H30	1.081210
C17	C18	1.383853
C18	H31	1.081627
C22	C25	1.490827
C24	H35	1.085934
C24	H36	1.090051
C24	H40	1.090088
C25	H33	1.088167
C25	H32	1.091598
C25	H34	1.086219
C26	H38	1.090700
C26	H37	1.086373
C26	H39	1.089999

Total SCF energy

	Value	Units
Total Energy	-1666.00880447	Eh
Nuclear Repulsion	2682.97342423	Eh
Electronic Energy	-4348.98222870	Eh
One Electron Energy	-7616.12483000	Eh
Two Electron Energy	3267.14260130	Eh
Potential Energy	-3326.17079125	Eh
Kinetic Energy	1660.16198678	Eh
Virial Ratio	2.00352184
Dispersion correction	-0.022288453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17820	4.50658	0.32838
y	-7.44777	6.88112	-0.56665
z	9.64960	-7.91856	1.73104
μ [Debye]			4.70434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00880447	Eh
Final Single Point Energy	-1666.03109292
Nuclear Repulsion	2682.97342423	Eh
Dispersion correction	-0.022288453	Eh

Report data

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