propyrisulfuron_CONF39_gas

Title:	propyrisulfuron_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427995
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_CONF39_gas
Cl	-4.917597	-0.265748	-1.706350
S	-2.070489	-1.638874	-0.024049
O	-2.859913	-2.450334	-0.905033
O	-1.955361	-1.928239	1.387268
O	-0.808179	-0.840678	-2.657242
O	2.712674	-1.656295	2.464470
O	5.676783	-0.200438	-0.803217
N	-1.952498	1.077833	0.310473
N	-0.807426	1.045846	0.975235
N	-3.761443	1.882767	-0.707477
N	-0.482241	-1.577652	-0.522021
N	1.302329	-0.918102	-1.852947
N	1.999719	-1.329546	0.324124
N	3.490740	-0.568172	-1.337168
C	-2.607856	0.006157	-0.229634
C	-0.343693	2.196449	1.377378
C	0.986990	2.171817	2.067245
C	-2.688233	2.196249	-0.006257
C	2.160769	2.339895	1.095616
C	-1.026974	3.421993	1.144040
C	-2.197316	3.428160	0.449678
C	-3.714616	0.559640	-0.853185
C	2.218644	3.693050	0.403241
C	-0.075716	-1.100834	-1.740534
C	2.298611	-0.948471	-0.907627
C	2.979926	-1.310723	1.219719
C	4.462483	-0.569271	-0.437018
C	4.271685	-0.931796	0.892645
C	1.383070	-2.043005	2.796293
C	5.889935	0.187838	-2.151220
H	1.021397	2.960476	2.823366
H	1.091716	1.222225	2.593210
H	2.113516	1.546804	0.346980
H	3.085095	2.175670	1.653542
H	-0.601007	4.340762	1.521939
H	-2.752860	4.330499	0.238814
H	3.109146	3.768650	-0.220217
H	1.358059	3.860811	-0.245334
H	2.256332	4.510712	1.125703
H	1.595296	-0.597327	-2.763669
H	5.072859	-0.921415	1.615394
H	1.072639	-2.936128	2.252836
H	0.662203	-1.247268	2.602228
H	1.399520	-2.262505	3.860109
H	5.290222	1.057692	-2.421329
H	5.662404	-0.620132	-2.846798
H	6.944789	0.439627	-2.219872
H	0.227683	-1.632448	0.216621

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	1.690065
S2	C15	1.742744
S2	N11	1.665610
S2	O4	1.445269
S2	O3	1.434500
O5	C24	1.201889
O6	C29	1.423902
O6	C26	1.319185
O7	C30	1.418909
O7	C27	1.320857
N8	C18	1.375674
N8	C15	1.367369
N8	N9	1.324433
N9	C16	1.304091
N10	C22	1.331949
N10	C18	1.319758
N11	C24	1.370180
N11	H48	1.025956
N12	C24	1.394645
N12	C25	1.373729
N12	H40	1.009030
N13	C26	1.327874
N13	C25	1.323543
N14	C27	1.324596
N14	C25	1.322991
C15	C22	1.385668
C16	C17	1.499080
C16	C20	1.422420
C17	C19	1.532994
C17	H31	1.093108
C17	H32	1.090565
C18	C21	1.402313
C19	C23	1.521105
C19	H34	1.092076
C19	H33	1.091642
C20	C21	1.360837
C20	H35	1.080922
C21	H36	1.080420
C23	H39	1.091761
C23	H38	1.090596
C23	H37	1.089683
C26	C28	1.385354
C27	C28	1.391342
C28	H41	1.079052
C29	H43	1.091104
C29	H42	1.090588
C29	H44	1.086350
C30	H45	1.090532
C30	H46	1.090144
C30	H47	1.086659

Total SCF energy

	Value	Units
Total Energy	-2238.46798268	Eh
Nuclear Repulsion	3608.42275217	Eh
Electronic Energy	-5846.89073485	Eh
One Electron Energy	-10247.58153969	Eh
Two Electron Energy	4400.69080483	Eh
Potential Energy	-4469.95030848	Eh
Kinetic Energy	2231.48232580	Eh
Virial Ratio	2.00313050
Dispersion correction	-0.031450583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.66091	-39.50186	3.15905
y	19.08264	-16.94583	2.13681
z	13.04773	-11.95472	1.09300
μ [Debye]			10.08431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46798268	Eh
Final Single Point Energy	-2238.49943327
Nuclear Repulsion	3608.42275217	Eh
Dispersion correction	-0.031450583	Eh

Report data

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