metsulfuron-methyl_CONF39_gas

Title:	metsulfuron-methyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426233
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_CONF39_gas
S	1.351146	1.897909	-0.880661
O	1.682711	3.269202	-0.593539
O	1.084922	1.458926	-2.232967
O	2.344499	-1.774609	-2.470017
O	0.606102	-1.269199	-1.158737
O	0.733110	2.080756	2.037573
O	-4.967023	-1.432668	2.494287
N	-0.017837	1.465489	-0.025455
N	-1.249600	1.018076	1.902196
N	-2.280878	0.085164	0.040039
N	-3.135652	-0.211099	2.213935
N	-4.193801	-1.222825	0.362259
C	2.634243	0.867225	-0.200357
C	2.782117	-0.460677	-0.601592
C	3.548407	1.462075	0.653301
C	3.880758	-1.173671	-0.140032
C	4.624386	0.726830	1.125408
C	4.791837	-0.587305	0.725270
C	1.770658	-1.181766	-1.434701
C	-0.099630	1.569699	1.334959
C	-2.254743	0.274557	1.355063
C	-3.263082	-0.684023	-0.407693
C	-4.081738	-0.944853	1.657019
C	1.489879	-2.506328	-3.340545
C	-3.304738	-0.939774	-1.874088
C	-6.013912	-2.241969	1.977275
H	3.421177	2.494700	0.942929
H	-0.722930	0.897845	-0.510956
H	4.022847	-2.199763	-0.450717
H	5.333668	1.188991	1.798024
H	5.636756	-1.161211	1.081215
H	-2.320266	-1.250273	-2.222839
H	-3.555974	-0.019542	-2.403671
H	-4.044144	-1.697164	-2.117256
H	0.747394	-1.853486	-3.798695
H	2.133850	-2.920064	-4.110972
H	-6.632883	-1.695713	1.265893
H	-5.627737	-3.135352	1.487084
H	-6.612447	-2.527508	2.837794
H	0.977910	-3.314512	-2.818343
H	-1.289425	1.110153	2.907097

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	1.780860
S1	N8	1.671071
S1	O3	1.446483
S1	O2	1.439729
O4	C24	1.422535
O4	C19	1.323871
O5	C19	1.199996
O6	C20	1.203454
O7	C26	1.420650
O7	C23	1.312521
N8	C20	1.366849
N8	H28	1.027174
N9	C20	1.395878
N9	C21	1.364730
N9	H41	1.009896
N10	C21	1.328849
N10	C22	1.325457
N11	C21	1.322696
N11	C23	1.320465
N12	C23	1.328996
N12	C22	1.322638
C13	C14	1.395056
C13	C15	1.385018
C14	C19	1.495690
C14	C16	1.388672
C15	C17	1.386074
C15	H27	1.079994
C16	C18	1.386592
C16	H29	1.081471
C17	C18	1.383872
C17	H30	1.081243
C18	H31	1.081644
C22	C25	1.489113
C24	H40	1.089940
C24	H35	1.089673
C24	H36	1.086017
C25	H33	1.091057
C25	H32	1.089597
C25	H34	1.086044
C26	H37	1.089764
C26	H38	1.089748
C26	H39	1.086402

Total SCF energy

	Value	Units
Total Energy	-1666.00843866	Eh
Nuclear Repulsion	2654.08226280	Eh
Electronic Energy	-4320.09070145	Eh
One Electron Energy	-7558.82026582	Eh
Two Electron Energy	3238.72956437	Eh
Potential Energy	-3326.17832072	Eh
Kinetic Energy	1660.16988207	Eh
Virial Ratio	2.00351684
Dispersion correction	-0.021261339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.49605	6.97706	-0.51899
y	-16.14032	13.66588	-2.47444
z	-6.00049	5.81553	-0.18497
μ [Debye]			6.44354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00843866	Eh
Final Single Point Energy	-1666.02969999
Nuclear Repulsion	2654.0822628	Eh
Dispersion correction	-0.021261339	Eh

Report data

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