mesosulfuron_CONF287_gas

Title:	mesosulfuron_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428921
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_CONF287_gas
S	-0.242272	0.953917	-1.639448
S	5.729805	0.237204	-0.496952
O	0.724865	0.573255	-2.637557
O	-1.418898	1.718425	-1.993163
O	-1.960127	3.921400	0.682137
O	6.026774	-0.118128	0.877049
O	6.774530	0.425432	-1.480911
O	-2.229287	1.707572	0.845503
O	1.146378	-1.360771	-0.335833
O	-4.030584	-5.156793	1.824875
O	-5.154483	-1.254812	-0.424846
N	4.841782	1.643891	-0.490752
N	-0.848133	-0.414509	-0.904291
N	-0.749265	-2.430974	0.242209
N	-2.385673	-3.792087	1.029423
N	-2.961101	-1.806136	-0.109398
C	0.625419	1.801590	-0.334949
C	2.757620	2.370848	0.619715
C	4.255222	2.197839	0.703387
C	2.005178	1.696104	-0.329002
C	-0.041540	2.608898	0.583109
C	2.100599	3.195008	1.523331
C	0.722208	3.322223	1.498742
C	-1.528999	2.670350	0.693620
C	4.590160	-0.975211	-1.130020
C	-0.060328	-1.382906	-0.347072
C	-2.096095	-2.674197	0.386358
C	-3.363984	4.116926	0.809355
C	-3.673969	-4.055491	1.187871
C	-4.250215	-2.084886	0.055758
C	-4.682783	-3.225039	0.714280
C	-3.012664	-6.015835	2.313035
C	-4.719975	-0.073205	-1.087207
H	4.488725	1.538860	1.542301
H	4.723782	3.156157	0.944758
H	2.498659	1.089149	-1.072747
H	2.668824	3.750697	2.260099
H	0.235272	3.974877	2.210575
H	5.126406	2.288956	-1.212595
H	-1.862000	-0.476618	-0.761161
H	4.280482	-0.694431	-2.133842
H	3.720180	-1.056762	-0.483281
H	5.113088	-1.929860	-1.162396
H	-3.518813	5.191344	0.774444
H	-3.742015	3.722834	1.752838
H	-3.902428	3.645514	-0.012694
H	-5.729072	-3.451477	0.849205
H	-2.386565	-6.400322	1.507416
H	-3.531471	-6.840756	2.793974
H	-2.373733	-5.514499	3.040543
H	-5.628292	0.435655	-1.398408
H	-4.148967	0.576157	-0.423976
H	-4.119564	-0.298611	-1.969713
H	-0.150757	-3.131959	0.652193

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	1.781335
S1	N13	1.667367
S1	O4	1.447078
S1	O3	1.440999
S2	C25	1.780313
S2	N12	1.663548
S2	O6	1.449941
S2	O7	1.447431
O5	C28	1.423106
O5	C24	1.323302
O8	C24	1.200172
O9	C26	1.206961
O10	C32	1.418596
O10	C29	1.321293
O11	C33	1.422573
O11	C30	1.318220
N12	C19	1.441138
N12	H39	1.009048
N13	C26	1.367085
N13	H40	1.025802
N14	C26	1.385761
N14	C27	1.376186
N14	H54	1.008801
N15	C29	1.324460
N15	C27	1.321766
N16	C30	1.329208
N16	C27	1.321945
C17	C21	1.392627
C17	C20	1.383798
C18	C19	1.509882
C18	C22	1.388322
C18	C20	1.386186
C19	H35	1.093701
C19	H34	1.092041
C20	H36	1.079386
C21	C24	1.492824
C21	C23	1.389434
C22	C23	1.384467
C22	H37	1.083742
C23	H38	1.081559
C25	H43	1.088970
C25	H41	1.087381
C25	H42	1.087100
C28	H45	1.090127
C28	H46	1.089915
C28	H44	1.086078
C29	C31	1.389836
C30	C31	1.385899
C31	H47	1.078981
C32	H48	1.090345
C32	H50	1.090339
C32	H49	1.086719
C33	H53	1.090925
C33	H52	1.089769
C33	H51	1.086657

Total SCF energy

	Value	Units
Total Energy	-2407.83953463	Eh
Nuclear Repulsion	4070.84233669	Eh
Electronic Energy	-6478.68187132	Eh
One Electron Energy	-11404.31952964	Eh
Two Electron Energy	4925.63765832	Eh
Potential Energy	-4807.51715626	Eh
Kinetic Energy	2399.67762163	Eh
Virial Ratio	2.00340125
Dispersion correction	-0.032142764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35904	5.98071	-2.37833
y	-0.13979	0.63329	0.49350
z	7.70985	-6.15262	1.55723
μ [Debye]			7.33386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83953463	Eh
Final Single Point Energy	-2407.87167739
Nuclear Repulsion	4070.84233669	Eh
Dispersion correction	-0.032142764	Eh

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