pyrametostrobin_CONF17_gas

Title:	pyrametostrobin_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229764
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

51
pyrametostrobin_CONF17_gas
O	1.319028	-2.353555	0.758043
O	0.397455	1.106316	1.186091
O	1.558446	3.026772	2.358534
O	3.369488	2.911262	1.023862
N	-0.751390	-1.703076	1.662059
N	-1.971689	-1.350423	1.283611
N	1.604116	1.533534	0.704950
C	-0.699149	-1.773607	-0.539855
C	0.047824	-1.949331	0.602008
C	-1.965465	-1.388928	-0.040075
C	2.298856	-1.322978	0.915451
C	2.473062	-0.502720	-0.331360
C	-3.185646	-1.053309	-0.777495
C	-0.264673	-2.020658	-1.943601
C	2.140447	0.849349	-0.410644
C	-0.389255	-1.672350	3.052518
C	2.994274	-1.124056	-1.462270
C	-3.134316	-0.481997	-2.048299
C	-4.436619	-1.270983	-0.197187
C	2.333342	1.550748	-1.595679
C	3.193828	-0.426865	-2.639714
C	2.863278	0.918795	-2.705817
C	-4.298161	-0.150873	-2.726307
C	-5.597091	-0.936780	-0.873053
C	-5.534417	-0.378317	-2.142873
C	2.274089	2.534395	1.350179
C	-0.684475	1.715481	0.494846
C	2.162401	4.092727	3.075394
H	3.224487	-1.857786	1.130149
H	2.075706	-0.700009	1.783501
H	0.569052	-2.720723	-1.971781
H	0.068502	-1.110120	-2.446811
H	-1.073929	-2.449020	-2.535380
H	-0.048524	-0.679616	3.348351
H	0.398426	-2.396330	3.247744
H	-1.263183	-1.936618	3.641462
H	3.255153	-2.174306	-1.410815
H	-2.177610	-0.273367	-2.508421
H	-4.488231	-1.710066	0.789975
H	2.074292	2.600001	-1.637582
H	3.608612	-0.930086	-3.502939
H	3.017796	1.475635	-3.620237
H	-4.236071	0.293269	-3.711315
H	-6.557873	-1.116903	-0.408387
H	-6.442921	-0.120923	-2.671416
H	-1.587386	1.322625	0.955200
H	-0.661596	2.802617	0.599595
H	-0.687164	1.445327	-0.564147
H	3.094500	3.784906	3.548589
H	2.365797	4.949915	2.433491
H	1.445247	4.376993	3.840207

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.430709
O1	C9	1.343020
O2	C27	1.421082
O2	N7	1.367495
O3	C28	1.419475
O3	C26	1.330924
O4	C26	1.203499
N5	C16	1.437172
N5	C9	1.350219
N5	N6	1.325412
N6	C10	1.324261
N7	C15	1.414323
N7	C26	1.366348
C8	C14	1.490069
C8	C10	1.414678
C8	C9	1.375754
C10	C13	1.464674
C11	C12	1.502567
C11	H30	1.091511
C11	H29	1.090370
C12	C15	1.394636
C12	C17	1.391646
C13	C19	1.396092
C13	C18	1.394265
C14	H32	1.092385
C14	H33	1.090226
C14	H31	1.089028
C15	C20	1.390495
C16	H34	1.090475
C16	H35	1.087521
C16	H36	1.086482
C17	C21	1.382849
C17	H37	1.083388
C18	C23	1.387038
C18	H38	1.081908
C19	C24	1.383901
C19	H39	1.081641
C20	C22	1.382969
C20	H40	1.081570
C21	C22	1.387240
C21	H41	1.081866
C22	H42	1.081716
C23	C25	1.385805
C23	H43	1.082293
C24	C25	1.388615
C24	H44	1.082340
C25	H45	1.082122
C27	H48	1.092912
C27	H47	1.092410
C27	H46	1.086973
C28	H50	1.090037
C28	H49	1.089714
C28	H51	1.086304

Total SCF energy

	Value	Units
Total Energy	-1279.27191128	Eh
Nuclear Repulsion	2749.69887677	Eh
Electronic Energy	-4028.97078805	Eh
One Electron Energy	-7208.94138378	Eh
Two Electron Energy	3179.97059573	Eh
Potential Energy	-2553.20193499	Eh
Kinetic Energy	1273.93002371	Eh
Virial Ratio	2.00419323
Dispersion correction	-0.031201739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.54936	3.84518	0.29581
y	2.80994	-2.45116	0.35878
z	-1.65173	1.68132	0.02959
μ [Debye]			1.18434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1279.27191128	Eh
Nuclear Repulsion	2749.69887677	Eh
Dispersion correction	-0.031201739	Eh

Report data

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