propyrisulfuron_CONF59_gas

Title:	propyrisulfuron_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427973
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_CONF59_gas
Cl	-0.927227	-0.956389	-2.769204
S	-1.659566	-0.764924	0.615746
O	-2.002731	-2.069572	0.100385
O	-2.171050	-0.284345	1.866906
O	0.346375	1.414131	1.044013
O	2.317420	-4.303947	-0.632986
O	6.199235	-1.800874	-0.145186
N	-2.484184	1.674137	-0.463594
N	-2.920256	2.209723	0.662069
N	-1.957076	1.477751	-2.622537
N	0.010744	-0.799978	0.636810
N	2.150526	0.095798	0.714541
N	2.207132	-2.131300	0.052876
N	4.173568	-0.850504	0.292550
C	-1.971730	0.415549	-0.631289
C	-3.351355	3.432770	0.595130
C	-3.871236	4.046559	1.863491
C	-2.457988	2.279097	-1.695857
C	-3.516447	3.305222	3.147928
C	-3.373866	4.173272	-0.621940
C	-2.935778	3.597509	-1.771585
C	-1.660156	0.356492	-1.977960
C	-2.036185	3.355945	3.498972
C	0.783009	0.312775	0.820267
C	2.863791	-1.018480	0.338033
C	2.932277	-3.178376	-0.326044
C	4.884225	-1.904628	-0.079964
C	4.313871	-3.128421	-0.412861
C	0.897855	-4.351981	-0.561696
C	6.797437	-0.557236	0.184658
H	-3.512630	5.079615	1.918142
H	-4.960303	4.121307	1.768898
H	-3.839728	2.265856	3.075496
H	-4.098201	3.756045	3.955524
H	-3.745766	5.188726	-0.613856
H	-2.931472	4.106891	-2.724362
H	-1.425247	2.831310	2.766877
H	-1.679731	4.385890	3.568336
H	-1.857527	2.882974	4.464494
H	2.709820	0.919393	0.877913
H	4.904351	-3.977670	-0.719950
H	0.428624	-3.629513	-1.230806
H	0.535168	-4.181507	0.452832
H	0.622831	-5.355917	-0.872127
H	6.459845	0.241839	-0.475754
H	7.866691	-0.704382	0.058815
H	6.588592	-0.268187	1.214957
H	0.477220	-1.666032	0.346096

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	1.699090
S2	C15	1.745296
S2	N11	1.670811
S2	O3	1.444114
S2	O4	1.434564
O5	C24	1.205693
O6	C29	1.422165
O6	C26	1.318777
O7	C30	1.418900
O7	C27	1.320708
N8	C18	1.373002
N8	C15	1.369224
N8	N9	1.320655
N9	C16	1.298527
N10	C22	1.326975
N10	C18	1.323557
N11	C24	1.366846
N11	H48	1.025750
N12	C24	1.388654
N12	C25	1.375544
N12	H40	1.008865
N13	C26	1.328828
N13	C25	1.323210
N14	C27	1.324756
N14	C25	1.321287
C15	C22	1.383506
C16	C17	1.501916
C16	C20	1.424819
C17	C19	1.524872
C17	H32	1.095720
C17	H31	1.094893
C18	C21	1.404360
C19	C23	1.522163
C19	H34	1.092653
C19	H33	1.090889
C20	C21	1.358347
C20	H35	1.081444
C21	H36	1.080404
C23	H38	1.092089
C23	H39	1.089887
C23	H37	1.088324
C26	C28	1.385220
C27	C28	1.390609
C28	H41	1.078978
C29	H43	1.090812
C29	H42	1.090801
C29	H44	1.086229
C30	H47	1.090267
C30	H45	1.090245
C30	H46	1.086643

Total SCF energy

	Value	Units
Total Energy	-2238.46812262	Eh
Nuclear Repulsion	3497.40615983	Eh
Electronic Energy	-5735.87428245	Eh
One Electron Energy	-10026.76956989	Eh
Two Electron Energy	4290.89528743	Eh
Potential Energy	-4469.95316244	Eh
Kinetic Energy	2231.48503981	Eh
Virial Ratio	2.00312934
Dispersion correction	-0.027340243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17901	-3.07893	1.10008
y	16.14265	-14.97130	1.17135
z	20.67874	-20.86490	-0.18616
μ [Debye]			4.11181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46812262	Eh
Final Single Point Energy	-2238.49546287
Nuclear Repulsion	3497.40615983	Eh
Dispersion correction	-0.027340243	Eh

Report data

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