propyrisulfuron_CONF24_gas

Title:	propyrisulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428006
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_CONF24_gas
Cl	-4.985583	-0.299515	1.457194
S	-2.043709	-1.577837	-0.140168
O	-1.808190	-1.888024	-1.531388
O	-2.852059	-2.415013	0.699382
O	-1.043397	-0.645344	2.550278
O	3.016606	-1.735514	-2.110013
O	5.647402	-0.373747	1.469926
N	-2.056693	1.126472	-0.556298
N	-0.901787	1.127493	-1.208275
N	-3.908570	1.874269	0.425984
N	-0.503507	-1.423457	0.475871
N	1.138347	-0.755141	1.975304
N	2.065580	-1.275578	-0.089903
N	3.391291	-0.572178	1.730213
C	-2.674802	0.038734	-0.004397
C	-0.488277	2.286946	-1.634976
C	0.823388	2.322458	-2.359026
C	-2.841256	2.217938	-0.269518
C	1.893571	3.128180	-1.617192
C	-1.222216	3.489400	-1.427791
C	-2.396574	3.461667	-0.743534
C	-3.809308	0.556857	0.598379
C	2.288681	2.518396	-0.281164
C	-0.220275	-0.929016	1.721066
C	2.237355	-0.880433	1.161727
C	3.149482	-1.357610	-0.852712
C	4.464446	-0.664887	0.959985
C	4.413925	-1.052462	-0.375795
C	1.718662	-2.066004	-2.591278
C	5.719790	0.015294	2.832975
H	1.167556	1.298204	-2.511583
H	0.665452	2.755667	-3.350949
H	1.549108	4.155627	-1.469791
H	2.772969	3.200401	-2.260674
H	-0.831960	4.418526	-1.819788
H	-2.990686	4.343989	-0.554151
H	3.038014	3.129242	0.221204
H	1.437314	2.422755	0.394056
H	2.715625	1.525166	-0.419380
H	1.338048	-0.423984	2.907197
H	5.297543	-1.121762	-0.991260
H	1.027930	-1.223593	-2.528389
H	1.288412	-2.911535	-2.053307
H	1.854631	-2.340315	-3.633507
H	5.355181	-0.768576	3.497151
H	5.151293	0.925654	3.024767
H	6.772950	0.196582	3.029919
H	0.272231	-1.503685	-0.189180

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	1.689544
S2	C15	1.740694
S2	N11	1.666001
S2	O3	1.444707
S2	O4	1.434970
O5	C24	1.202328
O6	C29	1.423200
O6	C26	1.319573
O7	C30	1.419329
O7	C27	1.320677
N8	C18	1.374438
N8	C15	1.367416
N8	N9	1.326229
N9	C16	1.302841
N10	C22	1.332347
N10	C18	1.319466
N11	C24	1.369380
N11	H48	1.024938
N12	C24	1.393098
N12	C25	1.373107
N12	H40	1.008945
N13	C26	1.327950
N13	C25	1.323716
N14	C27	1.324201
N14	C25	1.322787
C15	C22	1.385242
C16	C17	1.498658
C16	C20	1.423899
C17	C19	1.531273
C17	H32	1.093858
C17	H31	1.091248
C18	C21	1.403316
C19	C23	1.520828
C19	H33	1.093631
C19	H34	1.092074
C20	C21	1.359446
C20	H35	1.081312
C21	H36	1.080429
C23	H38	1.090823
C23	H39	1.089904
C23	H37	1.089498
C26	C28	1.385417
C27	C28	1.391788
C28	H41	1.079065
C29	H42	1.091202
C29	H43	1.090619
C29	H44	1.086267
C30	H46	1.090288
C30	H45	1.090193
C30	H47	1.086645

Total SCF energy

	Value	Units
Total Energy	-2238.46932380	Eh
Nuclear Repulsion	3591.86964592	Eh
Electronic Energy	-5830.33896972	Eh
One Electron Energy	-10214.67705559	Eh
Two Electron Energy	4384.33808587	Eh
Potential Energy	-4469.95309806	Eh
Kinetic Energy	2231.48377426	Eh
Virial Ratio	2.00313045
Dispersion correction	-0.030813084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.69905	-39.59293	3.10612
y	17.21200	-15.06465	2.14735
z	-11.30868	10.35914	-0.94954
μ [Debye]			9.89694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4693238	Eh
Final Single Point Energy	-2238.50013688
Nuclear Repulsion	3591.86964592	Eh
Dispersion correction	-0.030813084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License