mandipropamid_CONF27_gas

Title:	mandipropamid_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398883
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF27_gas
Cl	2.458731	-3.202238	0.942703
O	-3.594606	-0.544971	-0.235380
O	2.140520	0.606113	1.104236
O	-2.076096	1.416643	2.254529
O	3.022822	-0.221010	-1.368374
N	-2.705117	1.878047	0.120125
C	-1.242945	3.494156	-1.045994
C	-2.250544	3.246016	0.077537
C	-0.093521	2.521435	-1.099068
C	-2.860126	-0.403684	0.950626
C	-2.520921	1.072228	1.177197
C	-1.557116	-1.169829	0.931782
C	0.523219	2.064676	0.064013
C	0.374119	2.063246	-2.320370
C	1.564735	1.147966	0.017949
C	2.049680	0.717841	-1.226648
C	1.449552	1.187190	-2.378893
C	-0.822052	-1.284507	-0.242735
C	-1.041687	-1.704422	2.104666
C	0.403550	-1.928410	-0.249866
C	0.192008	-2.335157	2.115719
C	0.908908	-2.436386	0.934863
C	-4.134923	-1.830949	-0.422958
C	4.236567	-0.112139	-0.647220
C	1.662507	0.970226	2.377606
C	-4.809429	-1.879363	-1.710215
C	4.763269	1.245145	-0.591495
C	-5.365877	-1.947163	-2.769655
C	5.197448	2.362351	-0.546091
H	-0.869425	4.517155	-0.934882
H	-1.762412	3.476290	-2.008347
H	-1.821413	3.478924	1.050033
H	-3.101634	3.920138	-0.052215
H	-3.455981	-0.721759	1.819085
H	-3.086185	1.470322	-0.718185
H	0.153842	2.396979	1.024649
H	-0.089507	2.398483	-3.240040
H	1.825269	0.840608	-3.333019
H	-1.192399	-0.858698	-1.166533
H	-1.599214	-1.614877	3.028524
H	0.973894	-2.009128	-1.163636
H	0.593074	-2.740523	3.034402
H	-3.354502	-2.601645	-0.395233
H	-4.850037	-2.071638	0.375841
H	4.138533	-0.511121	0.363960
H	4.943565	-0.750977	-1.180550
H	0.598528	0.752403	2.496785
H	2.225378	0.377669	3.095176
H	1.833724	2.030242	2.588731
H	-5.860543	-2.003363	-3.709212
H	5.577693	3.354249	-0.505511

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	1.728740
O2	C10	1.402153
O2	C23	1.407433
O3	C15	1.343560
O3	C25	1.408029
O4	C11	1.215375
O5	C16	1.359608
O5	C24	1.416013
N6	C8	1.442148
N6	C11	1.341892
N6	H35	1.007083
C7	C8	1.529428
C7	H30	1.094710
C7	C9	1.506711
C7	H31	1.093750
C8	H32	1.088186
C8	H33	1.093449
C9	C14	1.385714
C9	C13	1.393468
C10	C11	1.531245
C10	H34	1.100198
C10	C12	1.511677
C12	C18	1.390309
C12	C19	1.388205
C13	C15	1.388249
C13	H36	1.081520
C14	H37	1.083109
C14	C17	1.388328
C15	C16	1.403282
C16	C17	1.381344
C17	H38	1.082423
C18	H39	1.082531
C18	C20	1.384472
C19	H40	1.082760
C19	C21	1.385623
C20	C22	1.384561
C20	H41	1.080177
C21	C22	1.385140
C21	H42	1.081274
C23	H43	1.097177
C23	C26	1.454075
C23	H44	1.098817
C24	H45	1.091459
C24	H46	1.091971
C24	C27	1.456963
C25	H47	1.092567
C25	H49	1.094314
C25	H48	1.087591
C26	C28	1.198601
C27	C29	1.199467
C28	H50	1.063306
C29	H51	1.063059

Total SCF energy

	Value	Units
Total Energy	-1705.49290326	Eh
Nuclear Repulsion	3042.21774442	Eh
Electronic Energy	-4747.71064767	Eh
One Electron Energy	-8382.76173695	Eh
Two Electron Energy	3635.05108928	Eh
Potential Energy	-3405.01738905	Eh
Kinetic Energy	1699.52448580	Eh
Virial Ratio	2.00351182
Dispersion correction	-0.035623583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.63914	9.77718	-0.86195
y	16.32064	-16.00873	0.31191
z	-1.24993	0.96553	-0.28440
μ [Debye]			2.43951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49290326	Eh
Final Single Point Energy	-1705.52852684
Nuclear Repulsion	3042.21774442	Eh
Dispersion correction	-0.035623583	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License