mesosulfuron_CONF315_gas

Title:	mesosulfuron_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428904
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_CONF315_gas
S	0.039050	0.545667	1.317718
S	5.566935	2.748774	0.212772
O	-0.980788	1.566722	1.433358
O	0.948969	0.283575	2.404070
O	-1.214948	3.088530	-1.707551
O	5.392131	3.313908	-1.112188
O	6.799495	2.924636	0.952755
O	-1.811971	0.967555	-1.325773
O	0.990008	-2.219415	0.687719
O	-4.817175	-5.625267	-0.085279
O	-5.205458	-1.069810	0.721640
N	5.297107	1.098784	0.138978
N	-0.805153	-0.840427	0.950278
N	-1.075072	-3.094485	0.458532
N	-2.941494	-4.357273	0.187536
N	-3.143261	-2.041122	0.595384
C	1.017479	0.885256	-0.131638
C	3.209668	0.916066	-1.119582
C	4.666645	0.547924	-1.050055
C	2.360051	0.562238	-0.076979
C	0.486751	1.574904	-1.223603
C	2.697596	1.634791	-2.186524
C	1.349637	1.959332	-2.239207
C	-0.975485	1.825380	-1.393752
C	4.221944	3.321204	1.228817
C	-0.202412	-2.044626	0.705481
C	-2.448464	-3.151819	0.415579
C	-2.573714	3.445649	-1.933757
C	-4.261752	-4.447297	0.139416
C	-4.466912	-2.147602	0.543986
C	-5.104869	-3.356125	0.313702
C	-3.970362	-6.749811	-0.259044
C	-4.558343	0.177524	0.942255
H	5.172592	0.843950	-1.972777
H	4.756288	-0.536937	-0.967809
H	2.754495	0.046396	0.787757
H	3.356368	1.959196	-2.981338
H	0.970295	2.518591	-3.083455
H	6.109835	0.595285	0.468606
H	-1.820288	-0.770182	0.825004
H	4.350180	4.393746	1.365413
H	4.256028	2.815888	2.190303
H	3.274354	3.123774	0.734207
H	-3.011957	2.869240	-2.748628
H	-2.564718	4.499696	-2.195486
H	-3.172153	3.299477	-1.034515
H	-6.179562	-3.443161	0.272996
H	-4.634489	-7.593268	-0.427977
H	-3.361102	-6.938348	0.625387
H	-3.308668	-6.630316	-1.117360
H	-3.931889	0.465164	0.097906
H	-5.359140	0.902227	1.062556
H	-3.950733	0.167168	1.848349
H	-0.613060	-3.975588	0.291931

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	1.781369
S1	N13	1.664015
S1	O3	1.447755
S1	O4	1.441113
S2	C25	1.780175
S2	N12	1.673535
S2	O6	1.451018
S2	O7	1.448346
O5	C28	1.423007
O5	C24	1.323390
O8	C24	1.200081
O9	C26	1.205293
O10	C32	1.418410
O10	C29	1.321588
O11	C33	1.422417
O11	C30	1.318578
N12	C19	1.454211
N12	H39	1.011283
N13	C26	1.368692
N13	H40	1.025245
N14	C26	1.387344
N14	C27	1.375259
N14	H54	1.008739
N15	C29	1.324198
N15	C27	1.322196
N16	C30	1.328921
N16	C27	1.322392
C17	C21	1.396307
C17	C20	1.381965
C18	C19	1.504375
C18	C20	1.390706
C18	C22	1.384611
C19	H34	1.093174
C19	H35	1.091661
C20	H36	1.081410
C21	C24	1.493259
C21	C23	1.387014
C22	C23	1.387478
C22	H37	1.082104
C23	H38	1.081400
C25	H41	1.088783
C25	H43	1.086989
C25	H42	1.086720
C28	H44	1.090100
C28	H46	1.090015
C28	H45	1.086093
C29	C31	1.389920
C30	C31	1.385838
C31	H47	1.078980
C32	H49	1.090395
C32	H50	1.090332
C32	H48	1.086749
C33	H53	1.091010
C33	H51	1.090003
C33	H52	1.086712

Total SCF energy

	Value	Units
Total Energy	-2407.83792102	Eh
Nuclear Repulsion	4058.48314849	Eh
Electronic Energy	-6466.32106951	Eh
One Electron Energy	-11379.68688529	Eh
Two Electron Energy	4913.36581578	Eh
Potential Energy	-4807.52674338	Eh
Kinetic Energy	2399.68882236	Eh
Virial Ratio	2.00339590
Dispersion correction	-0.032617795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00397	6.12907	-1.87490
y	-0.06082	-1.00949	-1.07031
z	-6.34910	4.97065	-1.37845
μ [Debye]			6.51064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83792102	Eh
Final Single Point Energy	-2407.87053881
Nuclear Repulsion	4058.48314849	Eh
Dispersion correction	-0.032617795	Eh

Report data

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