dimethomorph_E_CONF3_water

Title:	dimethomorph_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399210
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_CONF3_water
Cl	-2.849958	-4.294983	-0.830668
O	-4.612508	2.651362	-1.268184
O	-1.989745	1.890798	2.719861
O	4.646302	-1.665880	0.196515
O	5.814939	0.503317	-0.545566
N	-2.658383	1.751619	0.562933
C	-2.410087	1.705114	-0.867260
C	-4.073534	1.693038	0.891668
C	-3.236668	2.770041	-1.565911
C	-4.838001	2.752583	0.123318
C	-1.719287	1.766717	1.522803
C	0.302725	0.600192	0.572106
C	-0.286885	1.664663	1.134181
C	1.745586	0.610502	0.257769
C	-0.461511	-0.622870	0.239989
C	2.495925	-0.568246	0.373679
C	2.387416	1.770652	-0.148095
C	3.851113	-0.578527	0.105032
C	-0.369772	-1.185395	-1.033283
C	-1.288940	-1.232569	1.180236
C	4.494382	0.609543	-0.297275
C	3.751916	1.771843	-0.419329
C	-1.106882	-2.307179	-1.373106
C	-2.028922	-2.359721	0.857373
C	-1.933586	-2.884299	-0.420665
C	4.047170	-2.899202	0.547877
C	6.512566	1.671374	-0.939302
H	-2.669801	0.715470	-1.255571
H	-1.359938	1.885687	-1.082627
H	-4.221883	1.839709	1.958002
H	-4.452996	0.698187	0.635659
H	-2.866754	3.765451	-1.285958
H	-3.123635	2.662644	-2.645393
H	-5.907783	2.624226	0.292604
H	-4.557091	3.749772	0.487422
H	0.317324	2.507239	1.453352
H	2.001956	-1.476094	0.693585
H	1.828517	2.687834	-0.280021
H	0.272457	-0.734854	-1.779303
H	-1.349320	-0.842367	2.187902
H	4.217367	2.693248	-0.741561
H	-1.036154	-2.723386	-2.368827
H	-2.662085	-2.824246	1.600952
H	3.276974	-3.197276	-0.168060
H	3.609597	-2.870465	1.548937
H	4.841532	-3.641835	0.535891
H	6.130057	2.077721	-1.878770
H	7.549496	1.377125	-1.082501
H	6.470697	2.448371	-0.172178

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	1.731436
O2	C10	1.413284
O2	C9	1.412679
O3	C11	1.233488
O4	C18	1.350197
O4	C26	1.415450
O5	C21	1.347888
O5	C27	1.416358
N6	C11	1.342937
N6	C7	1.452331
N6	C8	1.454012
C7	H28	1.094364
C7	H29	1.087107
C7	C9	1.518361
C8	H31	1.095108
C8	C10	1.515720
C8	H30	1.086549
C9	H33	1.090684
C9	H32	1.098204
C10	H35	1.098120
C10	H34	1.090673
C11	C13	1.487689
C12	C15	1.479946
C12	C14	1.476740
C12	C13	1.340398
C13	H36	1.084838
C14	C17	1.386586
C14	C16	1.402102
C15	C19	1.395017
C15	C20	1.392995
C16	H37	1.081912
C16	C18	1.381597
C17	H38	1.082125
C17	C22	1.391197
C18	C21	1.409665
C19	H39	1.082585
C19	C23	1.384634
C20	C24	1.386465
C20	H40	1.082263
C21	C22	1.384592
C22	H41	1.081418
C23	C25	1.386957
C23	H42	1.081523
C24	H43	1.081475
C24	C25	1.384793
C26	H45	1.092894
C26	H46	1.087501
C26	H44	1.092985
C27	H47	1.092717
C27	H48	1.087342
C27	H49	1.092683

Solvation input


CPCM Dielectric	-0.04881054Eh
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	-1629.42762669	Eh
Nuclear Repulsion	2600.67294426	Eh
Electronic Energy	-4230.10057095	Eh
One Electron Energy	-7398.06231586	Eh
Two Electron Energy	3167.96174491	Eh
Potential Energy	-3253.11355440	Eh
Kinetic Energy	1623.68592771	Eh
Virial Ratio	2.00353621
Dispersion correction	-0.026324571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79096	-8.85924	0.93173
y	18.57170	-18.04660	0.52509
z	-2.08575	0.29318	-1.79257
μ [Debye]			5.30570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42762669	Eh
Final Single Point Energy	-1629.45395126
CPCM Dielectric	-0.04881054	Eh
Nuclear Repulsion	2600.67294426	Eh
Dispersion correction	-0.026324571	Eh

Report data

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