rimsulfuron_CONF3_gas

Title:	rimsulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428690
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_CONF3_gas
S	-1.613947	1.097992	-1.874164
S	-1.579158	-1.553597	0.515947
O	-1.817631	2.459250	-2.348333
O	-0.271312	0.647839	-1.553926
O	-2.010295	-2.412086	1.579649
O	-1.495085	-2.038792	-0.848494
O	-0.584838	0.123131	2.772716
O	3.379318	-1.464854	-1.850504
O	5.903807	1.109651	1.075545
N	-3.482082	-0.122143	1.556863
N	-0.068474	-0.951145	0.832524
N	1.538205	0.235073	2.015380
N	2.438770	-0.641771	0.059836
N	3.717312	0.668272	1.548863
C	-2.666605	0.932082	-0.415038
C	-2.348237	-0.005463	-3.083724
C	-2.661194	-0.091856	0.537137
C	-3.564572	1.973535	-0.215837
C	-3.756216	0.398614	-3.472478
C	-4.416656	1.946170	0.873696
C	-4.344958	0.863497	1.731256
C	0.220806	-0.188088	1.933885
C	2.603681	0.071647	1.160390
C	3.493417	-0.765252	-0.738528
C	4.760850	0.533807	0.744817
C	4.717606	-0.186923	-0.442770
C	2.116690	-2.032111	-2.176957
C	5.959423	1.857581	2.279590
H	-2.291502	-1.012175	-2.676472
H	-1.661274	0.057810	-3.931898
H	-3.588622	2.800865	-0.911188
H	-3.789381	1.408820	-3.874587
H	-4.444787	0.334144	-2.630586
H	-4.122901	-0.281347	-4.240136
H	-5.120751	2.747268	1.048301
H	0.651034	-1.034908	0.104477
H	-4.997217	0.781950	2.592164
H	1.732778	0.803713	2.825528
H	5.574447	-0.286110	-1.090961
H	1.786543	-2.749497	-1.424011
H	2.266492	-2.552466	-3.119155
H	1.350059	-1.267616	-2.301838
H	6.975782	2.237504	2.341642
H	5.749324	1.237726	3.151708
H	5.258821	2.693117	2.270340

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	1.806838
S1	C16	1.794389
S1	O3	1.455798
S1	O4	1.451847
S2	C17	1.818774
S2	N11	1.656905
S2	O6	1.450580
S2	O5	1.433298
O7	C22	1.203975
O8	C27	1.422175
O8	C24	1.318693
O9	C28	1.418526
O9	C25	1.321865
N10	C21	1.321535
N10	C17	1.309433
N11	C22	1.370742
N11	H36	1.027015
N12	C22	1.386090
N12	C23	1.375847
N12	H38	1.008737
N13	C24	1.328500
N13	C23	1.321885
N14	C25	1.324214
N14	C23	1.321759
C15	C17	1.398254
C15	C18	1.389478
C16	C19	1.515524
C16	H30	1.093307
C16	H29	1.087448
C18	C20	1.383430
C18	H31	1.081002
C19	H33	1.089527
C19	H34	1.089084
C19	H32	1.087799
C20	C21	1.383015
C20	H35	1.080738
C21	H37	1.083169
C24	C26	1.385848
C25	C26	1.389851
C26	H39	1.078965
C27	H40	1.091131
C27	H42	1.089849
C27	H41	1.086714
C28	H45	1.090435
C28	H44	1.090391
C28	H43	1.086820

Total SCF energy

	Value	Units
Total Energy	-2140.59311603	Eh
Nuclear Repulsion	3317.56933550	Eh
Electronic Energy	-5458.16245153	Eh
One Electron Energy	-9537.73813982	Eh
Two Electron Energy	4079.57568829	Eh
Potential Energy	-4274.15499490	Eh
Kinetic Energy	2133.56187887	Eh
Virial Ratio	2.00329554
Dispersion correction	-0.027639155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10928	-1.36279	-0.25351
y	4.85042	-3.72077	1.12964
z	-10.87456	10.10736	-0.76721
μ [Debye]			3.53023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.59311603	Eh
Final Single Point Energy	-2140.62075518
Nuclear Repulsion	3317.5693355	Eh
Dispersion correction	-0.027639155	Eh

Report data

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