rimsulfuron_CONF13_gas

Title:	rimsulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428697
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF13_gas
S	-3.875445	1.713017	-1.340066
S	-0.349555	1.569166	-0.740092
O	-5.293104	1.676956	-1.002405
O	-3.242291	2.975182	-1.656821
O	-0.797859	1.584113	-2.105804
O	0.289146	2.708733	-0.128734
O	-0.633604	-1.332954	-1.259154
O	5.222505	-3.806886	1.119561
O	4.546838	0.763732	1.593391
N	-1.154265	0.606233	1.510241
N	0.746931	0.329073	-0.544443
N	1.405191	-1.896491	-0.467775
N	3.310792	-2.853643	0.320744
N	2.977495	-0.531160	0.563427
C	-3.037365	1.021081	0.109498
C	-3.620787	0.503816	-2.641297
C	-1.671667	1.014212	0.372266
C	-3.871898	0.548685	1.115837
C	-4.218742	-0.847048	-2.303303
C	-3.329246	0.103055	2.306697
C	-1.955191	0.160606	2.461780
C	0.421784	-0.975393	-0.794505
C	2.617564	-1.739745	0.165190
C	4.479062	-2.731427	0.934495
C	4.150335	-0.423414	1.178634
C	4.971267	-1.517003	1.400146
C	4.739983	-5.055194	0.648231
C	3.705655	1.887547	1.363635
H	-2.553980	0.446550	-2.836292
H	-4.103484	0.962017	-3.508525
H	-4.941668	0.542891	0.960024
H	-5.283713	-0.780253	-2.091809
H	-3.712387	-1.307002	-1.455443
H	-4.083569	-1.514703	-3.153237
H	-3.960415	-0.270388	3.100455
H	1.589366	0.511065	0.010465
H	-1.479321	-0.161033	3.380228
H	1.171011	-2.849408	-0.702101
H	5.925093	-1.432344	1.897427
H	3.801751	-5.333785	1.128724
H	5.507510	-5.780721	0.903718
H	4.589642	-5.049524	-0.431579
H	2.739484	1.784021	1.859549
H	3.540378	2.062547	0.299731
H	4.232598	2.738742	1.785031

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	C15	1.811737
S1	C16	1.794497
S1	O3	1.457763
S1	O4	1.447162
S2	C17	1.814744
S2	N11	1.666851
S2	O6	1.442328
S2	O5	1.437487
O7	C22	1.207308
O8	C27	1.418891
O8	C24	1.320443
O9	C28	1.422440
O9	C25	1.318542
N10	C21	1.321171
N10	C17	1.314967
N11	C22	1.367437
N11	H36	1.025056
N12	C22	1.386457
N12	C23	1.376613
N12	H38	1.008861
N13	C24	1.325323
N13	C23	1.321185
N14	C25	1.328775
N14	C23	1.322430
C15	C17	1.390764
C15	C18	1.390080
C16	C19	1.515462
C16	H30	1.093174
C16	H29	1.085992
C18	C20	1.382463
C18	H31	1.081073
C19	H33	1.089413
C19	H34	1.089230
C19	H32	1.087821
C20	C21	1.383976
C20	H35	1.080688
C21	H37	1.083259
C24	C26	1.390655
C25	C26	1.385256
C26	H39	1.078999
C27	H40	1.090305
C27	H42	1.090240
C27	H41	1.086628
C28	H43	1.090933
C28	H44	1.090795
C28	H45	1.086175

Total SCF energy

	Value	Units
Total Energy	-2140.59428834	Eh
Nuclear Repulsion	3246.21910482	Eh
Electronic Energy	-5386.81339316	Eh
One Electron Energy	-9394.66009812	Eh
Two Electron Energy	4007.84670496	Eh
Potential Energy	-4274.15614434	Eh
Kinetic Energy	2133.56185600	Eh
Virial Ratio	2.00329610
Dispersion correction	-0.026366128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52428	-1.23898	1.28530
y	-14.72194	11.81497	-2.90698
z	2.03323	-0.41415	1.61907
μ [Debye]			9.06674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.59428834	Eh
Final Single Point Energy	-2140.62065447
Nuclear Repulsion	3246.21910482	Eh
Dispersion correction	-0.026366128	Eh

Report data

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