metsulfuron-methyl_CONF15_gas

Title:	metsulfuron-methyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426259
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_CONF15_gas
S	1.463211	0.132430	-1.628520
O	1.814048	0.936554	-2.770717
O	1.361248	-1.307645	-1.727471
O	2.484324	-2.515076	1.452203
O	0.624212	-1.316835	1.143915
O	0.439158	2.818010	-0.785025
O	-3.430110	-2.136301	-0.227244
N	-0.032726	0.606765	-1.061014
N	-1.602369	2.077387	-0.175250
N	-3.706896	1.720923	0.611433
N	-2.460529	-0.082617	-0.238560
N	-4.636784	-0.443001	0.575463
C	2.597246	0.532183	-0.313616
C	2.749961	-0.294139	0.800994
C	3.414014	1.634716	-0.501177
C	3.754164	0.003638	1.713757
C	4.391918	1.932414	0.434779
C	4.564478	1.115037	1.537427
C	1.820060	-1.419391	1.119384
C	-0.322187	1.890545	-0.694916
C	-2.619060	1.198678	0.069439
C	-4.687740	0.852099	0.842075
C	-3.498238	-0.855756	0.038787
C	1.705891	-3.641752	1.839558
C	-5.943945	1.393323	1.434932
C	-2.229175	-2.655044	-0.789254
H	3.288690	2.254708	-1.376289
H	-0.704090	-0.129628	-0.826784
H	3.897504	-0.630629	2.577714
H	5.021709	2.799518	0.291605
H	5.334105	1.336710	2.264331
H	-6.477519	1.982689	0.687332
H	-5.717529	2.061660	2.264014
H	-6.592406	0.589439	1.770673
H	1.096302	-3.426346	2.717180
H	1.055084	-3.969131	1.029093
H	-2.004868	-2.200250	-1.754759
H	-1.378503	-2.512546	-0.122840
H	-2.410021	-3.717000	-0.929226
H	2.416778	-4.428767	2.073262
H	-1.799263	3.030798	0.092469

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	1.781800
S1	N8	1.668797
S1	O3	1.447067
S1	O2	1.440249
O4	C24	1.423166
O4	C19	1.323836
O5	C19	1.200488
O6	C20	1.203311
O7	C26	1.423796
O7	C23	1.309660
N8	C20	1.365982
N8	H28	1.023654
N9	C20	1.394213
N9	C21	1.365893
N9	H41	1.009670
N10	C22	1.330453
N10	C21	1.322832
N11	C21	1.327295
N11	C23	1.323444
N12	C23	1.324641
N12	C22	1.323239
C13	C14	1.395882
C13	C15	1.384871
C14	C19	1.494082
C14	C16	1.389328
C15	C17	1.385978
C15	H27	1.079776
C16	C18	1.386690
C16	H29	1.081325
C17	C18	1.383371
C17	H30	1.081205
C18	H31	1.081598
C22	C25	1.490790
C24	H35	1.090055
C24	H36	1.089762
C24	H40	1.085988
C25	H32	1.091311
C25	H33	1.088722
C25	H34	1.086026
C26	H37	1.090574
C26	H38	1.089980
C26	H39	1.086300

Total SCF energy

	Value	Units
Total Energy	-1666.00867070	Eh
Nuclear Repulsion	2683.86351616	Eh
Electronic Energy	-4349.87218687	Eh
One Electron Energy	-7617.94178273	Eh
Two Electron Energy	3268.06959587	Eh
Potential Energy	-3326.17287052	Eh
Kinetic Energy	1660.16419982	Eh
Virial Ratio	2.00352042
Dispersion correction	-0.022253101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31184	4.62666	0.31483
y	-7.13828	6.61611	-0.52217
z	10.15297	-8.33619	1.81677
μ [Debye]			4.87100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.0086707	Eh
Final Single Point Energy	-1666.0309238
Nuclear Repulsion	2683.86351616	Eh
Dispersion correction	-0.022253101	Eh

Report data

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