dimethomorph_E_CONF5_octanol

Title:	dimethomorph_E_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399217
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_CONF5_octanol
Cl	-3.255959	-3.662646	2.510776
O	-4.379136	0.990355	-2.754795
O	-1.855065	3.180370	0.664872
O	4.691366	1.066134	-1.920565
O	5.856592	-0.365248	-0.138238
N	-2.530856	1.501013	-0.690850
C	-2.283599	0.446651	-1.655615
C	-3.943217	1.790678	-0.512027
C	-3.002090	0.768379	-2.956200
C	-4.597865	2.055326	-1.854461
C	-1.591485	2.193103	-0.017598
C	0.335298	0.595452	0.308928
C	-0.170183	1.764326	-0.112673
C	1.780686	0.311116	0.210043
C	-0.527751	-0.458625	0.887369
C	2.537304	0.836529	-0.847597
C	2.422121	-0.464972	1.163155
C	3.895387	0.604956	-0.937721
C	-1.432824	-0.172008	1.906511
C	-0.460824	-1.764748	0.402095
C	4.537845	-0.182032	0.041760
C	3.791068	-0.705747	1.082768
C	-2.273587	-1.151685	2.411748
C	-1.297253	-2.752884	0.892772
C	-2.202919	-2.434377	1.893501
C	4.107337	1.850872	-2.939437
C	6.550312	-1.193886	0.772410
H	-2.639920	-0.509528	-1.258919
H	-1.219749	0.350708	-1.858671
H	-4.070497	2.653556	0.137031
H	-4.419552	0.932100	-0.025258
H	-2.532737	1.645198	-3.424556
H	-2.902803	-0.071847	-3.645402
H	-5.676361	2.158172	-1.725737
H	-4.216350	2.998524	-2.269904
H	0.501620	2.549436	-0.443469
H	2.035059	1.411173	-1.614523
H	1.869846	-0.880633	1.995806
H	-1.478273	0.824098	2.328613
H	0.240427	-2.014083	-0.384320
H	4.258591	-1.308899	1.849525
H	-2.968602	-0.913629	3.205656
H	-1.243771	-3.757733	0.495635
H	4.910018	2.114020	-3.624944
H	3.667237	2.771994	-2.546953
H	3.341968	1.301287	-3.494913
H	7.581278	-1.234486	0.427000
H	6.148345	-2.210722	0.789575
H	6.538849	-0.788959	1.787907

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	1.731637
O2	C10	1.411597
O2	C9	1.409288
O3	C11	1.228794
O4	C26	1.412446
O4	C18	1.346198
O5	C27	1.413212
O5	C21	1.343526
N6	C8	1.452807
N6	C11	1.347099
N6	C7	1.450375
C7	H29	1.087296
C7	C9	1.520283
C7	H28	1.094811
C8	H30	1.087214
C8	H31	1.095899
C8	C10	1.516816
C9	H33	1.091255
C9	H32	1.099300
C10	H34	1.091009
C10	H35	1.098985
C11	C13	1.487612
C12	C15	1.480043
C12	C14	1.476405
C12	C13	1.341464
C13	H36	1.084962
C14	C16	1.402545
C14	C17	1.386425
C15	C20	1.394965
C15	C19	1.392823
C16	H37	1.081962
C16	C18	1.380630
C17	C22	1.392282
C17	H38	1.082169
C18	C21	1.411200
C19	H39	1.082803
C19	C23	1.386331
C20	H40	1.082760
C20	C24	1.384482
C21	C22	1.384070
C22	H41	1.081798
C23	C25	1.385234
C23	H42	1.081668
C24	C25	1.386772
C24	H43	1.081804
C26	H44	1.087871
C26	H45	1.093708
C26	H46	1.093795
C27	H48	1.093539
C27	H47	1.088047
C27	H49	1.093312

Solvation input


CPCM Dielectric	-0.03942767Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.43568545	Eh
Nuclear Repulsion	2594.68187286	Eh
Electronic Energy	-4224.11755831	Eh
One Electron Energy	-7385.99011161	Eh
Two Electron Energy	3161.87255330	Eh
Potential Energy	-3253.13241518	Eh
Kinetic Energy	1623.69672973	Eh
Virial Ratio	2.00353450
Dispersion correction	-0.026203828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66350	-10.60539	1.05810
y	12.49751	-13.56751	-1.07000
z	-15.97524	14.81543	-1.15981
μ [Debye]			4.82917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43568545	Eh
Final Single Point Energy	-1629.46188928
CPCM Dielectric	-0.03942767	Eh
Nuclear Repulsion	2594.68187286	Eh
Dispersion correction	-0.026203828	Eh

Report data

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