dimethomorph_Z_CONF14_water

Title:	dimethomorph_Z_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399194
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_Z_CONF14_water
Cl	-6.287583	0.161754	-1.304406
O	3.741631	-4.179594	-0.132993
O	1.598456	-0.909190	2.436632
O	0.669596	4.286584	0.100005
O	2.946844	3.718622	-0.943915
N	1.751833	-2.932303	1.432217
C	1.386802	-3.835715	0.353289
C	3.061927	-3.229164	1.987349
C	2.484915	-3.862092	-0.695889
C	4.098079	-3.259413	0.880061
C	1.138845	-1.757071	1.672109
C	-0.573410	-0.456151	0.389282
C	-0.195276	-1.565102	1.041527
C	0.374810	0.613125	0.015159
C	-1.984044	-0.289706	-0.021866
C	0.034286	1.953990	0.238375
C	1.596043	0.321134	-0.567869
C	0.909716	2.971208	-0.088366
C	-3.024969	-0.704593	0.808906
C	-2.306339	0.284246	-1.252183
C	2.160147	2.661199	-0.662336
C	2.485865	1.337700	-0.902833
C	-4.348350	-0.570931	0.422714
C	-3.624577	0.419548	-1.655239
C	-4.636664	-0.011190	-0.811730
C	-0.592916	4.663472	0.616928
C	4.237857	3.467503	-1.467824
H	0.456514	-3.524291	-0.116661
H	1.231524	-4.837525	0.762303
H	3.019123	-4.201131	2.486641
H	3.334740	-2.487273	2.732846
H	2.258466	-4.623188	-1.443602
H	2.526670	-2.889466	-1.205382
H	4.218005	-2.251228	0.460313
H	5.061880	-3.573579	1.282373
H	-0.914194	-2.364242	1.189591
H	-0.922895	2.183862	0.687748
H	1.867430	-0.703601	-0.787867
H	-2.805714	-1.120530	1.783762
H	-1.521802	0.618878	-1.918299
H	3.429420	1.074397	-1.361033
H	-5.141886	-0.890771	1.084167
H	-3.855715	0.856390	-2.617155
H	-0.598370	5.750215	0.654796
H	-0.753465	4.276547	1.626358
H	-1.412213	4.330306	-0.025388
H	4.194883	2.971477	-2.440503
H	4.842218	2.863408	-0.786733
H	4.713489	4.437468	-1.591456

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	1.731523
O2	C10	1.414237
O2	C9	1.413151
O3	C11	1.230707
O4	C26	1.415341
O4	C18	1.350317
O5	C27	1.415717
O5	C21	1.347710
N6	C11	1.347024
N6	C8	1.453494
N6	C7	1.453784
C7	C9	1.518987
C7	H29	1.093173
C7	H28	1.087784
C8	C10	1.516777
C8	H31	1.086552
C8	H30	1.093547
C9	H33	1.098785
C9	H32	1.090697
C10	H34	1.098639
C10	H35	1.090627
C11	C13	1.488074
C12	C15	1.478727
C12	C13	1.340963
C12	C14	1.477308
C13	H36	1.085076
C14	C16	1.401321
C14	C17	1.384410
C15	C20	1.395340
C15	C19	1.394933
C16	H37	1.082115
C16	C18	1.381257
C17	C22	1.391902
C17	H38	1.082650
C18	C21	1.410363
C19	C23	1.385044
C19	H39	1.082322
C20	C24	1.385104
C20	H40	1.082214
C21	C22	1.384045
C22	H41	1.081467
C23	H42	1.081442
C23	C25	1.385744
C24	H43	1.081452
C24	C25	1.386132
C26	H44	1.087416
C26	H45	1.092902
C26	H46	1.093077
C27	H47	1.092700
C27	H49	1.087356
C27	H48	1.092734

Solvation input


CPCM Dielectric	-0.05478502Eh
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	-1629.42869643	Eh
Nuclear Repulsion	2579.32367501	Eh
Electronic Energy	-4208.75237144	Eh
One Electron Energy	-7356.33905847	Eh
Two Electron Energy	3147.58668703	Eh
Potential Energy	-3253.11852723	Eh
Kinetic Energy	1623.68983080	Eh
Virial Ratio	2.00353446
Dispersion correction	-0.025153926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.34565	-30.22121	0.12444
y	-3.89051	2.59856	-1.29195
z	2.14750	-3.25086	-1.10337
μ [Debye]			4.33005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42869643	Eh
Final Single Point Energy	-1629.45385036
CPCM Dielectric	-0.05478502	Eh
Nuclear Repulsion	2579.32367501	Eh
Dispersion correction	-0.025153926	Eh

Report data

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