metsulfuron-methyl_CONF43_gas

Title:	metsulfuron-methyl_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429820
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_CONF43_gas
S	1.748973	0.654051	1.560482
O	1.783531	-0.689785	2.092284
O	2.139936	1.783967	2.361918
O	2.797071	-2.772216	-0.435649
O	0.819431	-1.730652	-0.496277
O	0.396096	2.997373	0.279308
O	-5.728433	0.583520	-1.041113
N	0.172564	0.858945	1.045640
N	-1.599754	1.984517	0.033152
N	-2.162154	-0.235410	0.424820
N	-3.691694	1.288191	-0.515657
N	-4.295984	-0.970514	-0.192841
C	2.697974	0.680181	0.053694
C	2.826045	-0.463900	-0.734373
C	3.387780	1.841502	-0.252942
C	3.679665	-0.422090	-1.828887
C	4.210698	1.874372	-1.368258
C	4.360846	0.742402	-2.149886
C	2.019038	-1.704575	-0.515678
C	-0.268424	2.009317	0.450853
C	-2.511022	0.970306	-0.012115
C	-3.084612	-1.178935	0.296793
C	-4.543206	0.280288	-0.566560
C	2.147356	-4.023636	-0.246420
C	-2.717684	-2.549824	0.746954
C	-6.703620	-0.445109	-1.131750
H	3.284635	2.711989	0.378130
H	-0.426771	0.025956	0.995455
H	3.806619	-1.302654	-2.444002
H	4.741969	2.783325	-1.614673
H	5.013310	0.759427	-3.012529
H	-3.434769	-3.282370	0.387933
H	-2.701814	-2.586057	1.837771
H	-1.714977	-2.799964	0.403267
H	1.586270	-4.036479	0.687752
H	1.472073	-4.255706	-1.070285
H	-6.935387	-0.868754	-0.154743
H	-7.589701	0.030301	-1.542946
H	-6.380308	-1.250091	-1.791532
H	2.939072	-4.766016	-0.204425
H	-1.918749	2.859354	-0.357553

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	1.780926
S1	O3	1.439396
S1	O2	1.445650
S1	N8	1.670961
O4	C24	1.422670
O4	C19	1.323479
O5	C19	1.200047
O6	C20	1.203025
O7	C23	1.312217
O7	C26	1.420311
N8	H28	1.027420
N8	C20	1.368063
N9	H41	1.009826
N9	C20	1.395539
N9	C21	1.364215
N10	C22	1.325730
N10	C21	1.329049
N11	C23	1.320429
N11	C21	1.322343
N12	C22	1.323104
N12	C23	1.328642
C13	C15	1.385108
C13	C14	1.395125
C14	C16	1.388660
C14	C19	1.496116
C15	H27	1.080110
C15	C17	1.386436
C16	C18	1.386755
C16	H29	1.081608
C17	H30	1.081279
C17	C18	1.383778
C18	H31	1.081736
C22	C25	1.488831
C24	H40	1.086143
C24	H35	1.089798
C24	H36	1.090237
C25	H32	1.086154
C25	H33	1.091534
C25	H34	1.089088
C26	H39	1.089880
C26	H37	1.089832
C26	H38	1.086387

Total SCF energy

	Value	Units
Total Energy	-1666.00867776	Eh
Nuclear Repulsion	2646.05684674	Eh
Electronic Energy	-4312.06552450	Eh
One Electron Energy	-7542.75042811	Eh
Two Electron Energy	3230.68490362	Eh
Potential Energy	-3326.17827509	Eh
Kinetic Energy	1660.16959734	Eh
Virial Ratio	2.00351716
Dispersion correction	-0.021148145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.34620	6.65044	-0.69577
y	-15.72897	13.97001	-1.75896
z	-7.43158	5.72221	-1.70936
μ [Debye]			6.48031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00867776	Eh
Final Single Point Energy	-1666.0298259
Nuclear Repulsion	2646.05684674	Eh
Dispersion correction	-0.021148145	Eh

Report data

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