mesosulfuron_CONF261_gas

Title:	mesosulfuron_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428927
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF261_gas
S	-0.575158	1.874279	1.387815
S	4.949917	-0.218761	-0.865592
O	-1.790351	2.571950	1.028072
O	0.099962	2.145100	2.631312
O	-1.575933	3.008377	-2.495900
O	5.835596	-1.220025	-0.316029
O	5.208172	0.429225	-2.137194
O	-1.818035	1.023890	-1.495024
O	1.082899	-0.604237	1.691371
O	-3.418337	-5.516664	0.459233
O	-5.051545	-1.172073	0.368450
N	4.858456	1.000536	0.249532
N	-0.993265	0.261449	1.323554
N	-0.621394	-2.028341	1.305250
N	-2.017081	-3.768739	0.886584
N	-2.850420	-1.561360	0.835274
C	0.614775	2.068528	0.075603
C	2.929796	2.359921	-0.515371
C	4.382053	2.322079	-0.114797
C	1.943956	2.156720	0.442985
C	0.228056	2.216613	-1.257164
C	2.550571	2.522829	-1.839100
C	1.212603	2.470856	-2.202141
C	-1.173973	2.009647	-1.728051
C	3.327717	-0.965676	-0.949762
C	-0.093937	-0.757557	1.463093
C	-1.892766	-2.457902	0.994944
C	-2.885096	2.907873	-3.046085
C	-3.227572	-4.215796	0.586176
C	-4.059835	-2.024224	0.534687
C	-4.319812	-3.378085	0.393571
C	-2.311765	-6.385084	0.644506
C	-4.789298	0.220740	0.490431
H	4.552746	2.962656	0.751744
H	5.009340	2.709571	-0.916043
H	2.212388	2.056237	1.486127
H	3.305526	2.676084	-2.599344
H	0.938640	2.602844	-3.240089
H	4.696782	0.691083	1.197369
H	-1.942076	0.023159	1.012663
H	2.597433	-0.250892	-1.318896
H	3.032434	-1.318085	0.035294
H	3.400732	-1.806912	-1.637554
H	-3.025765	3.803566	-3.643782
H	-3.639653	2.872982	-2.260356
H	-2.989540	2.025398	-3.677447
H	-5.301113	-3.754542	0.149514
H	-2.698063	-7.388753	0.488999
H	-1.898853	-6.306134	1.650431
H	-1.516415	-6.186487	-0.074454
H	-4.077010	0.564620	-0.259319
H	-5.745939	0.711727	0.333327
H	-4.416829	0.479488	1.482386
H	0.054649	-2.768969	1.414851

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	C17	1.782014
S1	N13	1.667382
S1	O3	1.446670
S1	O4	1.440630
S2	C25	1.787876
S2	N12	1.654857
S2	O7	1.450363
S2	O6	1.445329
O5	C28	1.423626
O5	C24	1.322356
O8	C24	1.200348
O9	C26	1.208537
O10	C32	1.418796
O10	C29	1.320895
O11	C33	1.422526
O11	C30	1.318061
N12	C19	1.451265
N12	H39	1.010096
N13	C26	1.366249
N13	H40	1.026488
N14	C26	1.384925
N14	C27	1.377389
N14	H54	1.008750
N15	C29	1.324913
N15	C27	1.321170
N16	C30	1.329391
N16	C27	1.321508
C17	C21	1.395618
C17	C20	1.381836
C18	C19	1.506964
C18	C20	1.389826
C18	C22	1.386582
C19	H34	1.091040
C19	H35	1.088868
C20	H36	1.081803
C21	C24	1.493404
C21	C23	1.388148
C22	C23	1.387321
C22	H37	1.082319
C23	H38	1.081579
C25	H43	1.089067
C25	H42	1.087069
C25	H41	1.086504
C28	H46	1.090087
C28	H45	1.089928
C28	H44	1.085954
C29	C31	1.389908
C30	C31	1.385800
C31	H47	1.078997
C32	H50	1.090379
C32	H49	1.090236
C32	H48	1.086628
C33	H53	1.090715
C33	H51	1.089832
C33	H52	1.086698

Total SCF energy

	Value	Units
Total Energy	-2407.83846846	Eh
Nuclear Repulsion	4147.39207599	Eh
Electronic Energy	-6555.23054445	Eh
One Electron Energy	-11556.79319556	Eh
Two Electron Energy	5001.56265111	Eh
Potential Energy	-4807.52334500	Eh
Kinetic Energy	2399.68487654	Eh
Virial Ratio	2.00339778
Dispersion correction	-0.034455905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.00129	4.83942	-2.16187
y	-4.75852	4.42163	-0.33689
z	-8.82033	7.82991	-0.99042
μ [Debye]			6.10461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83846846	Eh
Final Single Point Energy	-2407.87292436
Nuclear Repulsion	4147.39207599	Eh
Dispersion correction	-0.034455905	Eh

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