dimethomorph_Z_CONF1_water

Title:	dimethomorph_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399195
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_CONF1_water
Cl	-6.763230	0.458212	0.054560
O	3.753655	-1.483437	1.982420
O	1.213344	-2.815235	-1.938066
O	3.165801	1.729921	-1.654351
O	2.926691	3.356446	0.324503
N	1.762891	-2.434558	0.218836
C	1.445672	-2.111186	1.599759
C	3.160867	-2.786037	0.024456
C	2.409786	-1.071915	2.138190
C	4.048909	-1.710728	0.619781
C	0.905596	-2.418671	-0.811320
C	-0.898176	-0.707873	-0.344832
C	-0.495617	-1.962733	-0.592718
C	0.053549	0.410895	-0.186123
C	-2.341590	-0.410027	-0.218017
C	1.131651	0.557313	-1.067502
C	-0.075544	1.304485	0.866130
C	2.082673	1.540259	-0.870973
C	-3.213261	-1.315831	0.386702
C	-2.868474	0.780093	-0.719948
C	1.954159	2.430319	0.214123
C	0.868825	2.306946	1.066125
C	-4.571212	-1.057928	0.472112
C	-4.224730	1.051618	-0.645068
C	-5.067099	0.125947	-0.049668
C	3.369624	0.835117	-2.732598
C	2.851420	4.277107	1.397340
H	1.522634	-3.024521	2.198171
H	0.425424	-1.748792	1.690119
H	3.379219	-2.887747	-1.035272
H	3.363638	-3.750393	0.500510
H	2.245121	-0.110334	1.637038
H	2.229609	-0.931537	3.204596
H	5.091362	-2.024234	0.556405
H	3.937252	-0.782178	0.042906
H	-1.235202	-2.734310	-0.779902
H	1.206031	-0.098387	-1.923994
H	-0.901460	1.219326	1.560162
H	-2.830419	-2.232239	0.816494
H	-2.218580	1.505191	-1.192205
H	0.745472	2.979201	1.904075
H	-5.229422	-1.770314	0.950431
H	-4.615655	1.974516	-1.050772
H	2.569867	0.901934	-3.474560
H	3.452380	-0.201571	-2.393764
H	4.306157	1.126530	-3.201967
H	1.947457	4.888761	1.346925
H	3.718587	4.926585	1.305990
H	2.888342	3.775114	2.367208

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	1.731509
O2	C9	1.414072
O2	C10	1.412665
O3	C11	1.233502
O4	C26	1.415922
O4	C18	1.350118
O5	C21	1.347484
O5	C27	1.415719
N6	C7	1.453322
N6	C8	1.454530
N6	C11	1.340309
C7	C9	1.516413
C7	H28	1.094624
C7	H29	1.086462
C8	H30	1.086759
C8	H31	1.094407
C8	C10	1.516351
C9	H32	1.096771
C9	H33	1.090592
C10	H34	1.090418
C10	H35	1.098844
C11	C13	1.489652
C12	C15	1.479270
C12	C13	1.340960
C12	C14	1.477366
C13	H36	1.085060
C14	C17	1.386508
C14	C16	1.400204
C15	C19	1.394983
C15	C20	1.394965
C16	H37	1.081228
C16	C18	1.381756
C17	C22	1.391675
C17	H38	1.082160
C18	C21	1.409310
C19	H39	1.082170
C19	C23	1.384861
C20	H40	1.082200
C20	C24	1.385194
C21	C22	1.385308
C22	H41	1.081343
C23	C25	1.385539
C23	H42	1.081445
C24	C25	1.385985
C24	H43	1.081276
C26	H46	1.087347
C26	H44	1.092970
C26	H45	1.093791
C27	H49	1.092705
C27	H47	1.092617
C27	H48	1.087265

Solvation input


CPCM Dielectric	-0.04685856Eh
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	-1629.42828065	Eh
Nuclear Repulsion	2668.49566657	Eh
Electronic Energy	-4297.92394722	Eh
One Electron Energy	-7533.64773634	Eh
Two Electron Energy	3235.72378912	Eh
Potential Energy	-3253.12648643	Eh
Kinetic Energy	1623.69820577	Eh
Virial Ratio	2.00352903
Dispersion correction	-0.029337129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.92138	-33.65991	0.26147
y	0.49360	0.24153	0.73513
z	4.82340	-2.98976	1.83364
μ [Debye]			5.06514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42828065	Eh
Final Single Point Energy	-1629.45761778
CPCM Dielectric	-0.04685856	Eh
Nuclear Repulsion	2668.49566657	Eh
Dispersion correction	-0.029337129	Eh

Report data

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