dimethomorph_Z_CONF18_water

Title:	dimethomorph_Z_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399191
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_CONF18_water
Cl	-6.609748	0.044378	-0.397952
O	3.309476	-4.810736	-0.306608
O	1.791716	-0.776624	2.075666
O	3.241012	2.198077	-1.401307
O	2.387767	4.454390	-0.506430
N	2.005762	-2.482966	0.607111
C	1.594806	-3.133117	-0.627261
C	3.395126	-2.735737	0.951993
C	1.937667	-4.607193	-0.577653
C	3.669079	-4.225894	0.928421
C	1.315242	-1.485291	1.189890
C	-0.674543	-0.172628	0.405686
C	-0.104943	-1.330780	0.771339
C	0.097892	1.061758	0.157292
C	-2.139559	-0.111794	0.211879
C	1.306254	1.015613	-0.550113
C	-0.354729	2.285381	0.625212
C	2.059521	2.156638	-0.748160
C	-3.002557	-0.796586	1.067526
C	-2.693078	0.627139	-0.834039
C	1.595402	3.393822	-0.256441
C	0.389849	3.443204	0.422997
C	-4.375236	-0.757493	0.885501
C	-4.063020	0.671851	-1.032781
C	-4.894827	-0.022026	-0.167791
C	3.800351	0.974214	-1.841068
C	1.972462	5.721921	-0.030758
H	2.102510	-2.660430	-1.475105
H	0.525145	-3.019146	-0.788794
H	3.611756	-2.351019	1.945107
H	4.050857	-2.217372	0.243670
H	1.317383	-5.107703	0.177948
H	1.721816	-5.063812	-1.544100
H	4.735323	-4.400463	1.076862
H	3.131807	-4.712133	1.753186
H	-0.719143	-2.222305	0.840330
H	1.635707	0.072538	-0.966157
H	-1.286568	2.353452	1.171183
H	-2.603566	-1.353960	1.905278
H	-2.050819	1.168494	-1.516316
H	0.011633	4.379432	0.810043
H	-5.027882	-1.286394	1.566688
H	-4.472880	1.242385	-1.854993
H	4.762870	1.217183	-2.285127
H	3.179034	0.488572	-2.597353
H	3.960698	0.278421	-1.012700
H	1.023571	6.033033	-0.474454
H	2.744315	6.428891	-0.325065
H	1.878529	5.737560	1.057770

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	1.731571
O2	C10	1.413029
O2	C9	1.413066
O3	C11	1.230380
O4	C18	1.350644
O4	C26	1.415659
O5	C27	1.416113
O5	C21	1.347272
N6	C7	1.454392
N6	C8	1.453674
N6	C11	1.346033
C7	H28	1.095461
C7	C9	1.514237
C7	H29	1.087776
C8	C10	1.515313
C8	H30	1.086836
C8	H31	1.095631
C9	H33	1.090464
C9	H32	1.098269
C10	H34	1.090589
C10	H35	1.097874
C11	C13	1.488618
C12	C13	1.341440
C12	C15	1.479031
C12	C14	1.477181
C13	H36	1.084813
C14	C17	1.386026
C14	C16	1.400960
C15	C19	1.394933
C15	C20	1.395116
C16	H37	1.082138
C16	C18	1.381511
C17	H38	1.082147
C17	C22	1.391345
C18	C21	1.409900
C19	H39	1.082445
C19	C23	1.385247
C20	H40	1.082157
C20	C24	1.385005
C21	C22	1.384714
C22	H41	1.081376
C23	H42	1.081526
C23	C25	1.385753
C24	H43	1.081447
C24	C25	1.386209
C26	H44	1.087504
C26	H46	1.093633
C26	H45	1.092634
C27	H48	1.087281
C27	H49	1.092685
C27	H47	1.092726

Solvation input


CPCM Dielectric	-0.05553707Eh
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	-1629.42868582	Eh
Nuclear Repulsion	2567.07862086	Eh
Electronic Energy	-4196.50730667	Eh
One Electron Energy	-7331.70715001	Eh
Two Electron Energy	3135.19984334	Eh
Potential Energy	-3253.11634949	Eh
Kinetic Energy	1623.68766367	Eh
Virial Ratio	2.00353579
Dispersion correction	-0.025030391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.78350	-31.89805	-0.11456
y	-4.86818	3.98915	-0.87903
z	-1.67969	0.57046	-1.10924
μ [Debye]			3.60919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42868582	Eh
Final Single Point Energy	-1629.45371621
CPCM Dielectric	-0.05553707	Eh
Nuclear Repulsion	2567.07862086	Eh
Dispersion correction	-0.025030391	Eh

Report data

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