metsulfuron-methyl_CONF11_gas

Title:	metsulfuron-methyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429830
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_CONF11_gas
S	1.578270	0.400654	1.549376
O	1.471260	-1.002059	1.890328
O	2.041647	1.368482	2.509705
O	2.339341	-2.747028	-1.056670
O	0.500085	-1.494222	-0.853918
O	0.492486	2.937332	0.365889
O	-3.379682	-2.034850	0.782845
N	0.040606	0.807407	1.039067
N	-1.563492	2.104566	-0.039431
N	-3.659085	1.595826	-0.766060
N	-2.413957	-0.010068	0.418551
N	-4.572472	-0.534855	-0.352074
C	2.585847	0.561279	0.089094
C	2.639658	-0.445708	-0.875035
C	3.403805	1.675707	0.003381
C	3.549003	-0.318327	-1.916932
C	4.282658	1.801368	-1.061007
C	4.359103	0.802664	-2.015337
C	1.694890	-1.602650	-0.898375
C	-0.266892	2.009114	0.464664
C	-2.573723	1.188957	-0.126680
C	-4.628524	0.689299	-0.851622
C	-3.443604	-0.829789	0.273745
C	1.543266	-3.924795	-1.134538
C	-5.862256	1.079420	-1.592714
C	-2.197681	-2.424922	1.473860
H	3.355925	2.439108	0.765621
H	-0.642603	0.048246	0.965636
H	3.616866	-1.094666	-2.666678
H	4.912235	2.677359	-1.133769
H	5.053138	0.889823	-2.840302
H	-6.125811	2.114708	-1.386888
H	-6.689521	0.422464	-1.339509
H	-5.680814	1.000079	-2.666339
H	0.849970	-3.887574	-1.974754
H	2.240324	-4.746176	-1.271569
H	-2.007667	-1.789200	2.339332
H	-2.381391	-3.440883	1.811779
H	-1.325564	-2.408390	0.820464
H	0.977734	-4.077760	-0.215411
H	-1.766202	2.993712	-0.472835

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	1.781414
S1	O3	1.440014
S1	O2	1.447516
S1	N8	1.670411
O4	C19	1.322866
O4	C24	1.423704
O5	C19	1.200538
O6	C20	1.203329
O7	C23	1.309748
O7	C26	1.423652
N8	C20	1.366965
N8	H28	1.023959
N9	H41	1.009708
N9	C20	1.394415
N9	C21	1.366206
N10	C22	1.330009
N10	C21	1.323767
N11	C23	1.324041
N11	C21	1.326824
N12	C22	1.323345
N12	C23	1.324001
C13	C15	1.385046
C13	C14	1.395157
C14	C16	1.388771
C14	C19	1.493870
C15	H27	1.079853
C15	C17	1.386036
C16	C18	1.386566
C16	H29	1.081400
C17	H30	1.081213
C17	C18	1.383474
C18	H31	1.081595
C22	C25	1.491143
C24	H36	1.085971
C24	H35	1.089958
C24	H40	1.089963
C25	H34	1.091736
C25	H32	1.087955
C25	H33	1.086311
C26	H39	1.089857
C26	H37	1.090546
C26	H38	1.086331

Total SCF energy

	Value	Units
Total Energy	-1666.00850713	Eh
Nuclear Repulsion	2690.88411382	Eh
Electronic Energy	-4356.89262096	Eh
One Electron Energy	-7631.96137696	Eh
Two Electron Energy	3275.06875601	Eh
Potential Energy	-3326.16855084	Eh
Kinetic Energy	1660.16004371	Eh
Virial Ratio	2.00352283
Dispersion correction	-0.022436961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99435	5.16839	0.17404
y	-8.90253	8.05674	-0.84579
z	-8.85424	7.10951	-1.74473
μ [Debye]			4.94817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00850713	Eh
Final Single Point Energy	-1666.03094409
Nuclear Repulsion	2690.88411382	Eh
Dispersion correction	-0.022436961	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License