propyrisulfuron_CONF60_gas

Title:	propyrisulfuron_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427971
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_CONF60_gas
Cl	-1.047864	-1.064231	-2.670604
S	-1.613730	-0.734066	0.735408
O	-1.988184	-2.051373	0.278040
O	-2.071707	-0.205571	1.987821
O	0.427493	1.435215	1.011579
O	2.285298	-4.349775	-0.566474
O	6.197645	-1.856790	-0.351102
N	-2.441543	1.681703	-0.394332
N	-2.818336	2.266547	0.728351
N	-2.018169	1.395741	-2.566634
N	0.057166	-0.787554	0.693709
N	2.205490	0.091727	0.646062
N	2.218364	-2.155678	0.054424
N	4.200571	-0.880180	0.155944
C	-1.962853	0.406776	-0.538421
C	-3.230093	3.494673	0.634006
C	-3.690146	4.163648	1.897584
C	-2.459458	2.240925	-1.648537
C	-3.280810	3.475709	3.195178
C	-3.289607	4.191501	-0.607282
C	-2.913196	3.565612	-1.752541
C	-1.715237	0.292023	-1.895120
C	-1.785924	3.535596	3.476110
C	0.845563	0.323092	0.805871
C	2.893656	-1.038524	0.270936
C	2.919398	-3.218787	-0.325534
C	4.887055	-1.950133	-0.216478
C	4.295309	-3.180442	-0.480926
C	0.870722	-4.387265	-0.425453
C	6.817181	-0.605747	-0.097701
H	-3.326792	5.196367	1.892731
H	-4.782163	4.239151	1.848024
H	-3.609564	2.435659	3.181548
H	-3.824461	3.963027	4.008115
H	-3.640450	5.214337	-0.620609
H	-2.939889	4.040242	-2.722742
H	-1.564237	3.108184	4.453863
H	-1.210771	2.974111	2.742321
H	-1.424086	4.566030	3.480265
H	2.776753	0.915924	0.756346
H	4.866251	-4.042473	-0.789325
H	0.372909	-3.682356	-1.092679
H	0.558114	-4.184400	0.599764
H	0.576658	-5.398468	-0.691740
H	7.878059	-0.763925	-0.272037
H	6.662107	-0.278079	0.930491
H	6.450173	0.170919	-0.769194
H	0.503161	-1.666755	0.410731

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	1.698878
S2	C15	1.745293
S2	N11	1.672272
S2	O3	1.443849
S2	O4	1.434430
O5	C24	1.205784
O6	C29	1.422082
O6	C26	1.318813
O7	C30	1.418854
O7	C27	1.320789
N8	C18	1.373346
N8	C15	1.369432
N8	N9	1.320770
N9	C16	1.298745
N10	C22	1.326986
N10	C18	1.323622
N11	C24	1.366633
N11	H48	1.025662
N12	C24	1.388694
N12	C25	1.375412
N12	H40	1.008863
N13	C26	1.328916
N13	C25	1.323227
N14	C27	1.324673
N14	C25	1.321485
C15	C22	1.383876
C16	C17	1.501934
C16	C20	1.424748
C17	C19	1.524653
C17	H32	1.095745
C17	H31	1.094787
C18	C21	1.404098
C19	C23	1.522233
C19	H34	1.092658
C19	H33	1.090857
C20	C21	1.358323
C20	H35	1.081417
C21	H36	1.080406
C23	H39	1.092126
C23	H37	1.089875
C23	H38	1.088353
C26	C28	1.385189
C27	C28	1.390596
C28	H41	1.078973
C29	H43	1.090847
C29	H42	1.090828
C29	H44	1.086238
C30	H47	1.090325
C30	H46	1.090226
C30	H45	1.086681

Total SCF energy

	Value	Units
Total Energy	-2238.46810837	Eh
Nuclear Repulsion	3497.07576565	Eh
Electronic Energy	-5735.54387403	Eh
One Electron Energy	-10026.10835915	Eh
Two Electron Energy	4290.56448512	Eh
Potential Energy	-4469.94874217	Eh
Kinetic Energy	2231.48063380	Eh
Virial Ratio	2.00313132
Dispersion correction	-0.027302347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47945	-4.36251	1.11694
y	17.06664	-15.90091	1.16573
z	19.79577	-20.07774	-0.28197
μ [Debye]			4.16576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46810837	Eh
Final Single Point Energy	-2238.49541072
Nuclear Repulsion	3497.07576565	Eh
Dispersion correction	-0.027302347	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License