propyrisulfuron_CONF50_gas

Title:	propyrisulfuron_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427982
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_CONF50_gas
Cl	-4.809715	-0.845450	-1.722391
S	-2.053202	-1.298618	0.517226
O	-2.734224	-2.417311	-0.070736
O	-1.936705	-1.143364	1.948753
O	-0.849561	-1.124518	-2.240299
O	2.930024	-1.276595	2.790401
O	5.786521	-0.910874	-0.852277
N	-2.262736	1.390837	0.060759
N	-1.215163	1.697938	0.807540
N	-3.994129	1.626660	-1.318942
N	-0.469121	-1.227574	0.003339
N	1.287585	-1.111036	-1.510330
N	2.086733	-1.193786	0.671379
N	3.533473	-1.015635	-1.184517
C	-2.745791	0.135175	-0.180966
C	-0.914358	2.963353	0.883762
C	0.257231	3.330314	1.751291
C	-3.050744	2.264511	-0.650537
C	1.444490	2.376738	1.656008
C	-1.659141	3.969150	0.208939
C	-2.728369	3.625861	-0.559724
C	-3.808835	0.336650	-1.047757
C	2.089347	2.352830	0.278733
C	-0.089037	-1.162961	-1.309252
C	2.338302	-1.108861	-0.625877
C	3.133058	-1.182152	1.489929
C	4.566074	-0.999798	-0.355867
C	4.434260	-1.074215	1.027175
C	1.604264	-1.462239	3.269343
C	5.941884	-0.848938	-2.261539
H	0.578459	4.343475	1.496407
H	-0.091049	3.378047	2.787667
H	1.123730	1.371224	1.930861
H	2.182261	2.680516	2.401727
H	-1.359292	5.002622	0.311313
H	-3.322105	4.348335	-1.100762
H	1.410033	1.962092	-0.479486
H	2.395410	3.352551	-0.034972
H	2.980992	1.725425	0.275447
H	1.554355	-1.052632	-2.481659
H	5.285344	-1.067458	1.690465
H	1.692615	-1.549013	4.348549
H	1.152115	-2.372071	2.873086
H	0.956819	-0.617003	3.032617
H	5.545119	-1.738416	-2.751483
H	7.012744	-0.786546	-2.435309
H	5.452414	0.028610	-2.684634
H	0.260263	-1.188615	0.720895

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	1.689453
S2	C15	1.738653
S2	N11	1.666865
S2	O4	1.444626
S2	O3	1.435606
O5	C24	1.202798
O6	C29	1.421791
O6	C26	1.319610
O7	C30	1.419152
O7	C27	1.320538
N8	C18	1.374847
N8	C15	1.366916
N8	N9	1.322650
N9	C16	1.302908
N10	C22	1.331165
N10	C18	1.320452
N11	C24	1.368040
N11	H48	1.023917
N12	C24	1.392199
N12	C25	1.373415
N12	H40	1.008988
N13	C26	1.328516
N13	C25	1.324150
N14	C27	1.324076
N14	C25	1.322575
C15	C22	1.386355
C16	C17	1.503292
C16	C20	1.421870
C17	C19	1.525769
C17	H32	1.094373
C17	H31	1.093000
C18	C21	1.401944
C19	C23	1.520953
C19	H34	1.092101
C19	H33	1.090637
C20	C21	1.360860
C20	H35	1.080951
C21	H36	1.080376
C23	H38	1.091571
C23	H37	1.090431
C23	H39	1.090265
C26	C28	1.385250
C27	C28	1.391301
C28	H41	1.079047
C29	H44	1.090710
C29	H43	1.090529
C29	H42	1.086288
C30	H47	1.090266
C30	H45	1.090247
C30	H46	1.086660

Total SCF energy

	Value	Units
Total Energy	-2238.46840592	Eh
Nuclear Repulsion	3584.94145205	Eh
Electronic Energy	-5823.40985797	Eh
One Electron Energy	-10201.02200604	Eh
Two Electron Energy	4377.61214807	Eh
Potential Energy	-4469.95568760	Eh
Kinetic Energy	2231.48728169	Eh
Virial Ratio	2.00312846
Dispersion correction	-0.030991867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.40527	-37.54456	2.86071
y	17.75403	-15.54107	2.21296
z	11.62858	-11.07091	0.55767
μ [Debye]			9.30167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46840592	Eh
Final Single Point Energy	-2238.49939778
Nuclear Repulsion	3584.94145205	Eh
Dispersion correction	-0.030991867	Eh

Report data

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