mesosulfuron_CONF313_gas

Title:	mesosulfuron_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428906
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_CONF313_gas
S	0.297173	-0.369752	-1.347630
S	5.651846	2.430940	-0.840269
O	1.358301	-1.183297	-1.885026
O	-0.623919	0.323464	-2.223430
O	-1.290022	3.405525	-0.721110
O	6.996576	2.227256	-1.338630
O	5.280944	3.641844	-0.132077
O	-1.941152	1.454904	0.157233
O	0.955970	-2.145516	0.967986
O	-5.099876	-4.708532	2.604827
O	-5.060140	-1.564644	-0.811502
N	5.308688	1.109210	0.125924
N	-0.680164	-1.299840	-0.374557
N	-1.169992	-2.808055	1.321835
N	-3.130439	-3.755754	1.962199
N	-3.114671	-2.156568	0.226263
C	1.037385	0.821501	-0.249832
C	3.028990	1.552889	0.881670
C	4.454264	1.295686	1.288106
C	2.347175	0.601028	0.131297
C	0.374184	1.999123	0.100976
C	2.389894	2.739405	1.199645
C	1.075160	2.959737	0.814651
C	-1.077822	2.223657	-0.165045
C	4.521136	2.228831	-2.200332
C	-0.203396	-2.078080	0.645540
C	-2.531377	-2.901548	1.150199
C	-2.643836	3.755003	-0.985189
C	-4.442525	-3.868980	1.824004
C	-4.431556	-2.281758	0.099168
C	-5.173656	-3.145229	0.889362
C	-4.365655	-5.462251	3.556030
C	-4.308877	-0.660374	-1.612267
H	4.501269	0.362944	1.853175
H	4.806536	2.091807	1.949381
H	2.849622	-0.307755	-0.170481
H	2.924512	3.509373	1.740116
H	0.594321	3.892479	1.075883
H	6.145890	0.565615	0.287988
H	-1.695966	-1.216885	-0.486920
H	3.495906	2.281493	-1.843164
H	4.702787	1.270832	-2.680150
H	4.708694	3.039681	-2.902326
H	-3.237969	3.783178	-0.071587
H	-3.101590	3.054815	-1.683915
H	-2.614060	4.744625	-1.431642
H	-6.242683	-3.248085	0.785678
H	-3.624393	-6.104028	3.079074
H	-5.098732	-6.076649	4.071859
H	-3.857319	-4.820840	4.276478
H	-3.549955	-1.173253	-2.204927
H	-5.029160	-0.200367	-2.283488
H	-3.828538	0.111149	-1.010537
H	-0.798913	-3.387415	2.059528

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	1.781055
S1	N13	1.663467
S1	O4	1.447752
S1	O3	1.441056
S2	C25	1.780204
S2	N12	1.672799
S2	O7	1.450997
S2	O6	1.448499
O5	C28	1.422914
O5	C24	1.323272
O8	C24	1.200076
O9	C26	1.205259
O10	C32	1.418436
O10	C29	1.321606
O11	C33	1.422436
O11	C30	1.318594
N12	C19	1.454469
N12	H39	1.011270
N13	C26	1.368782
N13	H40	1.025359
N14	C26	1.387280
N14	C27	1.375343
N14	H54	1.008736
N15	C29	1.324193
N15	C27	1.322077
N16	C30	1.328914
N16	C27	1.322454
C17	C21	1.396315
C17	C20	1.381817
C18	C19	1.504244
C18	C20	1.390673
C18	C22	1.384692
C19	H35	1.093247
C19	H34	1.091568
C20	H36	1.081392
C21	C24	1.493152
C21	C23	1.386895
C22	C23	1.387549
C22	H37	1.082024
C23	H38	1.081414
C25	H43	1.088784
C25	H41	1.086940
C25	H42	1.086731
C28	H44	1.090164
C28	H45	1.089963
C28	H46	1.086075
C29	C31	1.389937
C30	C31	1.385894
C31	H47	1.078957
C32	H50	1.090348
C32	H48	1.090337
C32	H49	1.086723
C33	H51	1.090987
C33	H53	1.089978
C33	H52	1.086716

Total SCF energy

	Value	Units
Total Energy	-2407.83783253	Eh
Nuclear Repulsion	4060.42300169	Eh
Electronic Energy	-6468.26083422	Eh
One Electron Energy	-11383.54853099	Eh
Two Electron Energy	4915.28769678	Eh
Potential Energy	-4807.53140545	Eh
Kinetic Energy	2399.69357292	Eh
Virial Ratio	2.00339387
Dispersion correction	-0.032710229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.95069	6.81822	-2.13247
y	3.36667	-3.50738	-0.14070
z	3.60305	-2.21786	1.38519
μ [Debye]			6.47335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83783253	Eh
Final Single Point Energy	-2407.87054276
Nuclear Repulsion	4060.42300169	Eh
Dispersion correction	-0.032710229	Eh

Report data

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