metsulfuron-methyl_CONF4_gas

Title:	metsulfuron-methyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426232
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_CONF4_gas
S	1.465577	0.162360	-1.629831
O	1.808079	0.982794	-2.762293
O	1.371286	-1.277351	-1.745929
O	2.533460	-2.562317	1.281604
O	0.652455	-1.363982	1.134547
O	0.423705	2.834135	-0.773081
O	-3.418902	-2.143958	-0.189289
N	-0.031080	0.619135	-1.048386
N	-1.608811	2.078624	-0.155159
N	-3.703513	1.712180	0.650231
N	-2.455808	-0.086289	-0.210428
N	-4.621645	-0.456430	0.628398
C	2.598212	0.549316	-0.311461
C	2.755862	-0.299844	0.783959
C	3.402059	1.665845	-0.470593
C	3.749025	-0.010968	1.710743
C	4.370930	1.953512	0.477944
C	4.545867	1.114520	1.564324
C	1.847015	-1.454145	1.057506
C	-0.329851	1.900658	-0.679621
C	-2.618256	1.194155	0.098332
C	-4.677226	0.839132	0.892791
C	-3.487605	-0.863883	0.078969
C	1.780425	-3.731337	1.585463
C	-5.933296	1.374109	1.491648
C	-2.225627	-2.659327	-0.769454
H	3.273885	2.303627	-1.332528
H	-0.694784	-0.123716	-0.813374
H	3.895460	-0.664120	2.560231
H	4.992111	2.830182	0.357180
H	5.307983	1.329832	2.301019
H	-6.534586	0.572938	1.911656
H	-6.520095	1.874400	0.719024
H	-5.708990	2.116641	2.254879
H	1.175099	-3.599087	2.482271
H	1.128770	-4.004691	0.755468
H	-1.366938	-2.522566	-0.112095
H	-2.409360	-3.720101	-0.915079
H	-2.012530	-2.197685	-1.734392
H	2.508350	-4.520515	1.748853
H	-1.808095	3.031345	0.113358

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	1.780645
S1	N8	1.669342
S1	O3	1.447459
S1	O2	1.439753
O4	C24	1.423376
O4	C19	1.322676
O5	C19	1.200433
O6	C20	1.203312
O7	C26	1.423412
O7	C23	1.309685
N8	C20	1.366584
N8	H28	1.023504
N9	C20	1.393726
N9	C21	1.365841
N9	H41	1.009699
N10	C22	1.330100
N10	C21	1.323150
N11	C21	1.327124
N11	C23	1.324012
N12	C23	1.324363
N12	C22	1.323433
C13	C14	1.394945
C13	C15	1.384966
C14	C19	1.494403
C14	C16	1.388795
C15	C17	1.386068
C15	H27	1.079873
C16	C18	1.386766
C16	H29	1.081518
C17	C18	1.383738
C17	H30	1.081203
C18	H31	1.081619
C22	C25	1.490819
C24	H36	1.090077
C24	H35	1.090034
C24	H40	1.085989
C25	H33	1.091591
C25	H34	1.088204
C25	H32	1.086200
C26	H39	1.090701
C26	H37	1.090033
C26	H38	1.086373

Total SCF energy

	Value	Units
Total Energy	-1666.00879095	Eh
Nuclear Repulsion	2683.96304490	Eh
Electronic Energy	-4349.97183585	Eh
One Electron Energy	-7618.11194973	Eh
Two Electron Energy	3268.14011388	Eh
Potential Energy	-3326.17243500	Eh
Kinetic Energy	1660.16364404	Eh
Virial Ratio	2.00352083
Dispersion correction	-0.022299100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22425	4.54158	0.31733
y	-7.41336	6.85229	-0.56107
z	9.75133	-8.00508	1.74624
μ [Debye]			4.73134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00879095	Eh
Final Single Point Energy	-1666.03109005
Nuclear Repulsion	2683.9630449	Eh
Dispersion correction	-0.022299100	Eh

Report data

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