dimethomorph_Z_CONF15_water

Title:	dimethomorph_Z_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399193
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_CONF15_water
Cl	-6.625868	0.239533	0.694084
O	3.668322	-3.586923	1.692854
O	1.601588	-1.427543	-1.965938
O	3.341010	2.144120	0.601798
O	2.460072	4.211369	-0.645022
N	1.752620	-2.921919	-0.273033
C	1.340985	-3.391581	1.039068
C	3.074857	-3.391717	-0.650647
C	2.410748	-3.061572	2.064341
C	4.080735	-3.076405	0.440846
C	1.117938	-1.956023	-0.965371
C	-0.762780	-0.387564	-0.382309
C	-0.261363	-1.625494	-0.515595
C	0.056740	0.838654	-0.445446
C	-2.211029	-0.222446	-0.125185
C	1.322499	0.886281	0.152432
C	-0.412512	1.966008	-1.102318
C	2.107430	2.018988	0.065253
C	-2.670885	0.708089	0.807340
C	-3.149268	-0.998881	-0.804590
C	1.625298	3.154884	-0.616469
C	0.366453	3.115407	-1.191643
C	-4.023321	0.848581	1.071218
C	-4.506011	-0.864647	-0.557702
C	-4.931831	0.059653	0.382506
C	3.969086	0.972382	1.087669
C	2.019616	5.392219	-1.290814
H	1.175995	-4.471911	1.002018
H	0.407358	-2.923909	1.343332
H	3.387276	-2.932105	-1.584558
H	3.028986	-4.472705	-0.811798
H	2.471125	-1.971164	2.191131
H	2.142561	-3.498862	3.026788
H	5.040219	-3.535109	0.199175
H	4.231136	-1.990616	0.502366
H	-0.920375	-2.472042	-0.354118
H	1.675276	0.027983	0.710102
H	-1.387541	1.961147	-1.571486
H	-1.967690	1.326146	1.350144
H	-2.823216	-1.707971	-1.554586
H	-0.026991	3.971353	-1.722713
H	-4.360240	1.566321	1.806552
H	-5.218842	-1.468494	-1.102407
H	3.457852	0.559805	1.961251
H	4.976874	1.258819	1.378947
H	4.030483	0.202929	0.313912
H	1.826233	5.228427	-2.353682
H	2.824321	6.116390	-1.189936
H	1.119652	5.799535	-0.823828

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	1.731820
O2	C10	1.413590
O2	C9	1.412618
O3	C11	1.230586
O4	C18	1.351021
O4	C26	1.415458
O5	C27	1.416141
O5	C21	1.346783
N6	C7	1.453147
N6	C8	1.453139
N6	C11	1.347260
C7	C9	1.518053
C7	H29	1.087636
C7	H28	1.093484
C8	C10	1.517422
C8	H30	1.086756
C8	H31	1.093896
C9	H32	1.099414
C9	H33	1.090620
C10	H35	1.097881
C10	H34	1.090607
C11	C13	1.487958
C12	C15	1.480136
C12	C13	1.342257
C12	C14	1.476215
C13	H36	1.084903
C14	C16	1.400669
C14	C17	1.386580
C15	C20	1.394538
C15	C19	1.395337
C16	H37	1.082646
C16	C18	1.380848
C17	H38	1.082046
C17	C22	1.391360
C18	C21	1.409772
C19	H39	1.082180
C19	C23	1.385082
C20	H40	1.082411
C20	C24	1.385541
C21	C22	1.384585
C22	H41	1.081424
C23	H42	1.081379
C23	C25	1.386406
C24	H43	1.081417
C24	C25	1.385512
C26	H45	1.087440
C26	H46	1.092944
C26	H44	1.093035
C27	H48	1.087267
C27	H47	1.092663
C27	H49	1.092665

Solvation input


CPCM Dielectric	-0.05531377Eh
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	-1629.42841433	Eh
Nuclear Repulsion	2592.77932362	Eh
Electronic Energy	-4222.20773795	Eh
One Electron Energy	-7382.97923586	Eh
Two Electron Energy	3160.77149790	Eh
Potential Energy	-3253.11598359	Eh
Kinetic Energy	1623.68756926	Eh
Virial Ratio	2.00353568
Dispersion correction	-0.026183879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.66461	-32.72260	-0.05800
y	-3.40194	2.82389	-0.57805
z	1.61113	-0.40272	1.20840
μ [Debye]			3.40805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42841433	Eh
Final Single Point Energy	-1629.45459821
CPCM Dielectric	-0.05531377	Eh
Nuclear Repulsion	2592.77932362	Eh
Dispersion correction	-0.026183879	Eh

Report data

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