propyrisulfuron_CONF30_gas

Title:	propyrisulfuron_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427999
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF30_gas
Cl	-2.084876	-1.504433	1.596665
S	-1.110300	-0.623858	-1.605436
O	-0.951746	0.124180	-2.818254
O	-1.608273	-1.979128	-1.599442
O	0.734418	1.463631	-0.519819
O	1.858239	-4.581969	0.740974
O	5.281140	-2.265704	2.858537
N	-2.447822	1.612410	-0.598546
N	-2.332734	2.374368	-1.672388
N	-2.987772	0.979955	1.473894
N	0.351469	-0.761794	-0.801498
N	2.180015	-0.000759	0.411274
N	2.003741	-2.313754	0.547387
N	3.734204	-1.128393	1.627833
C	-2.042557	0.311187	-0.464078
C	-2.779132	3.592257	-1.565870
C	-2.612448	4.476701	-2.762277
C	-3.014752	1.974173	0.600582
C	-1.396368	5.402395	-2.639455
C	-3.375336	4.093851	-0.374654
C	-3.505624	3.284100	0.708850
C	-2.396860	-0.019417	0.832197
C	-0.069309	4.658094	-2.640725
C	1.050930	0.315029	-0.334010
C	2.651042	-1.207081	0.874185
C	2.481096	-3.455979	1.030403
C	4.202318	-2.275451	2.096384
C	3.610291	-3.505545	1.830930
C	0.687258	-4.530658	-0.064390
C	5.890866	-1.019723	3.155249
H	-2.508179	3.850331	-3.649195
H	-3.517347	5.076253	-2.891226
H	-1.486063	6.009850	-1.733714
H	-1.424358	6.105348	-3.475377
H	-3.729213	5.115473	-0.351754
H	-3.960191	3.603449	1.635503
H	0.031259	3.979298	-1.795045
H	0.041783	4.057365	-3.543904
H	0.764433	5.359237	-2.603589
H	2.698047	0.804160	0.729848
H	4.000246	-4.431391	2.224534
H	0.895434	-4.139268	-1.061066
H	-0.099677	-3.930193	0.393886
H	0.346399	-5.558357	-0.151514
H	5.210603	-0.351928	3.684541
H	6.242074	-0.515746	2.254449
H	6.738697	-1.253555	3.793604
H	0.645342	-1.695067	-0.494662

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.699123
S2	C15	1.745311
S2	N11	1.673951
S2	O4	1.443873
S2	O3	1.433746
O5	C24	1.205816
O6	C29	1.422125
O6	C26	1.318929
O7	C30	1.418546
O7	C27	1.320920
N8	C18	1.374842
N8	C15	1.369490
N8	N9	1.321727
N9	C16	1.301488
N10	C22	1.326535
N10	C18	1.323583
N11	C24	1.366506
N11	H48	1.025431
N12	C24	1.389246
N12	C25	1.375269
N12	H40	1.008832
N13	C26	1.328853
N13	C25	1.323072
N14	C27	1.324542
N14	C25	1.321899
C15	C22	1.383893
C16	C17	1.497135
C16	C20	1.423394
C17	C19	1.533247
C17	H32	1.093130
C17	H31	1.090796
C18	C21	1.403063
C19	C23	1.521536
C19	H33	1.094264
C19	H34	1.092562
C20	C21	1.358916
C20	H35	1.081418
C21	H36	1.080417
C23	H38	1.090389
C23	H39	1.090003
C23	H37	1.089060
C26	C28	1.385057
C27	C28	1.390717
C28	H41	1.078972
C29	H42	1.090819
C29	H43	1.090799
C29	H44	1.086251
C30	H45	1.090348
C30	H46	1.090312
C30	H47	1.086735

Total SCF energy

	Value	Units
Total Energy	-2238.46780817	Eh
Nuclear Repulsion	3491.52682227	Eh
Electronic Energy	-5729.99463044	Eh
One Electron Energy	-10014.93055260	Eh
Two Electron Energy	4284.93592216	Eh
Potential Energy	-4469.94816589	Eh
Kinetic Energy	2231.48035772	Eh
Virial Ratio	2.00313131
Dispersion correction	-0.027200712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60548	-12.75979	0.84568
y	23.03000	-21.86434	1.16566
z	-8.50089	9.48639	0.98550
μ [Debye]			4.43553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46780817	Eh
Final Single Point Energy	-2238.49500888
Nuclear Repulsion	3491.52682227	Eh
Dispersion correction	-0.027200712	Eh

Report data

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