dimethomorph_E_CONF16_water

Title:	dimethomorph_E_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399212
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_E_CONF16_water
Cl	-2.613950	-4.812365	-2.318904
O	-4.015271	4.437549	0.821975
O	-2.483275	-0.145597	1.609595
O	4.557296	1.136419	1.868344
O	5.728669	0.260132	-0.245268
N	-2.742399	1.925489	0.742102
C	-2.302618	3.009436	-0.120311
C	-4.142436	2.030136	1.116833
C	-2.638702	4.344302	0.514600
C	-4.413457	3.403990	1.700238
C	-2.008739	0.837431	1.039708
C	0.126905	-0.073192	0.108268
C	-0.558188	0.904687	0.717965
C	1.596927	-0.013396	-0.006196
C	-0.549730	-1.238122	-0.504336
C	2.366689	0.545825	1.023939
C	2.243174	-0.495451	-1.134251
C	3.741245	0.628774	0.920112
C	-0.133154	-2.532453	-0.196877
C	-1.601295	-1.069421	-1.401672
C	4.386420	0.145120	-0.237325
C	3.627116	-0.409313	-1.253220
C	-0.768864	-3.634440	-0.743224
C	-2.242045	-2.162124	-1.965065
C	-1.821842	-3.437728	-1.624021
C	3.968085	1.626042	3.058405
C	6.433676	-0.237891	-1.367891
H	-2.802120	2.921351	-1.090822
H	-1.232534	2.953087	-0.306339
H	-4.394059	1.271061	1.853326
H	-4.772331	1.862327	0.237101
H	-2.030266	4.488838	1.417549
H	-2.403085	5.150761	-0.180923
H	-5.483501	3.519456	1.877253
H	-3.900371	3.501479	2.666401
H	-0.027694	1.782253	1.071244
H	1.868855	0.890766	1.920394
H	1.677889	-0.929995	-1.948091
H	0.689224	-2.688343	0.489672
H	-1.920034	-0.072831	-1.681765
H	4.096358	-0.785008	-2.152194
H	-0.444331	-4.633086	-0.483782
H	-3.053830	-2.014097	-2.664534
H	3.281187	2.453475	2.863242
H	4.783946	1.987967	3.679598
H	3.434654	0.842101	3.601742
H	6.271730	-1.309517	-1.507201
H	7.488787	-0.066047	-1.169472
H	6.159154	0.286089	-2.286663

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	C25	1.732029
O2	C10	1.413557
O2	C9	1.413548
O3	C11	1.231381
O4	C26	1.415325
O4	C18	1.350106
O5	C21	1.347191
O5	C27	1.416102
N6	C7	1.453308
N6	C8	1.453093
N6	C11	1.345621
C7	H29	1.087594
C7	C9	1.515893
C7	H28	1.095058
C8	C10	1.517000
C8	H31	1.094923
C8	H30	1.087166
C9	H33	1.090708
C9	H32	1.098363
C10	H34	1.090716
C10	H35	1.098286
C11	C13	1.487327
C12	C15	1.479926
C12	C14	1.475684
C12	C13	1.340645
C13	H36	1.084598
C14	C17	1.386550
C14	C16	1.402298
C15	C19	1.394044
C15	C20	1.392645
C16	C18	1.380965
C16	H37	1.081875
C17	C22	1.391714
C17	H38	1.081994
C18	C21	1.410614
C19	H39	1.082570
C19	C23	1.384557
C20	H40	1.083161
C20	C24	1.386352
C21	C22	1.384190
C22	H41	1.081429
C23	C25	1.386817
C23	H42	1.081631
C24	H43	1.081741
C24	C25	1.385658
C26	H46	1.092853
C26	H45	1.087428
C26	H44	1.092961
C27	H47	1.092710
C27	H48	1.087272
C27	H49	1.092730

Solvation input


CPCM Dielectric	-0.05456771Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.42894340	Eh
Nuclear Repulsion	2538.19730473	Eh
Electronic Energy	-4167.62624812	Eh
One Electron Energy	-7274.09482004	Eh
Two Electron Energy	3106.46857191	Eh
Potential Energy	-3253.10993598	Eh
Kinetic Energy	1623.68099258	Eh
Virial Ratio	2.00354007
Dispersion correction	-0.023974544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.35530	-9.04091	1.31439
y	26.88976	-24.94518	1.94458
z	9.24556	-9.94554	-0.69997
μ [Debye]			6.22557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4289434	Eh
Final Single Point Energy	-1629.45291794
CPCM Dielectric	-0.05456771	Eh
Nuclear Repulsion	2538.19730473	Eh
Dispersion correction	-0.023974544	Eh

Report data

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