dimethomorph_Z_CONF9_water

Title:	dimethomorph_Z_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399187
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_CONF9_water
Cl	-6.278346	0.289339	-1.648272
O	4.052470	-3.241406	-0.293516
O	0.783040	-2.186472	3.145906
O	1.464828	2.888093	-2.046267
O	2.902297	3.638838	-0.054529
N	1.888371	-2.170154	1.173149
C	1.959185	-2.005777	-0.268175
C	3.193301	-2.349609	1.789600
C	2.769848	-3.136042	-0.876469
C	3.954112	-3.463036	1.098605
C	0.786660	-2.013680	1.924835
C	-0.803574	-0.528621	0.647861
C	-0.502487	-1.682337	1.259788
C	0.165723	0.578511	0.517872
C	-2.149935	-0.327961	0.068474
C	0.322163	1.213206	-0.722843
C	0.935548	1.002730	1.588044
C	1.243745	2.227764	-0.889613
C	-2.827299	-1.373961	-0.557739
C	-2.773901	0.917770	0.138844
C	2.035504	2.640207	0.202876
C	1.868945	2.024786	1.430700
C	-4.095979	-1.194056	-1.084244
C	-4.043645	1.112934	-0.379105
C	-4.695248	0.051777	-0.987955
C	0.655122	2.561819	-3.160948
C	3.737701	4.086961	0.997057
H	2.419907	-1.042236	-0.508751
H	0.964084	-2.019908	-0.706085
H	3.083184	-2.588558	2.843950
H	3.752382	-1.410513	1.716071
H	2.221121	-4.081331	-0.769893
H	2.907642	-2.946601	-1.941693
H	4.968660	-3.511121	1.496055
H	3.467400	-4.426314	1.301629
H	-1.275842	-2.428475	1.409976
H	-0.281056	0.884685	-1.559062
H	0.805381	0.565780	2.569024
H	-2.354308	-2.342631	-0.655980
H	-2.272308	1.750366	0.614725
H	2.448199	2.337191	2.288887
H	-4.602049	-2.015364	-1.573073
H	-4.515813	2.083080	-0.306024
H	-0.405589	2.727254	-2.955793
H	0.797370	1.526560	-3.480808
H	0.962659	3.221612	-3.968735
H	3.161026	4.498529	1.828967
H	4.360668	4.874655	0.580240
H	4.383235	3.289000	1.371708

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	1.731662
O2	C10	1.413080
O2	C9	1.412818
O3	C11	1.233241
O4	C18	1.350096
O4	C26	1.415836
O5	C21	1.347164
O5	C27	1.415820
N6	C8	1.454324
N6	C7	1.452394
N6	C11	1.342864
C7	C9	1.518122
C7	H29	1.087286
C7	H28	1.094784
C8	H31	1.095390
C8	C10	1.515265
C8	H30	1.086681
C9	H33	1.090677
C9	H32	1.098194
C10	H34	1.090682
C10	H35	1.098186
C11	C13	1.487943
C12	C15	1.479406
C12	C13	1.340212
C12	C14	1.477219
C13	H36	1.085061
C14	C17	1.384868
C14	C16	1.402385
C15	C19	1.394662
C15	C20	1.395038
C16	H37	1.082156
C16	C18	1.380744
C17	H38	1.081753
C17	C22	1.393049
C18	C21	1.410859
C19	C23	1.385324
C19	H39	1.082448
C20	C24	1.385139
C20	H40	1.082254
C21	C22	1.383487
C22	H41	1.081488
C23	C25	1.385819
C23	H42	1.081484
C24	H43	1.081419
C24	C25	1.386124
C26	H46	1.087394
C26	H45	1.092843
C26	H44	1.092962
C27	H48	1.087330
C27	H47	1.092711
C27	H49	1.092620

Solvation input


CPCM Dielectric	-0.04879590Eh
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	-1629.42817323	Eh
Nuclear Repulsion	2613.99676022	Eh
Electronic Energy	-4243.42493344	Eh
One Electron Energy	-7424.65997428	Eh
Two Electron Energy	3181.23504083	Eh
Potential Energy	-3253.11424487	Eh
Kinetic Energy	1623.68607165	Eh
Virial Ratio	2.00353646
Dispersion correction	-0.026355079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16683	-31.42182	0.74501
y	-1.39846	1.67874	0.28028
z	1.72582	-3.23044	-1.50462
μ [Debye]			4.32665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42817323	Eh
Final Single Point Energy	-1629.45452831
CPCM Dielectric	-0.0487959	Eh
Nuclear Repulsion	2613.99676022	Eh
Dispersion correction	-0.026355079	Eh

Report data

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