isopyrazam_syn_CONF3_water

Title:	isopyrazam_syn_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422302
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF3_water
F	1.357880	2.093528	0.751931
F	1.472771	1.798635	-1.404393
O	1.949537	-2.543773	-0.669487
N	0.584454	-0.882709	0.074030
N	5.067298	-0.003393	0.194805
N	4.447531	1.160900	0.067562
C	-3.249626	1.157920	0.297460
C	-1.901674	0.705840	0.902755
C	-3.994570	-0.111250	0.767357
C	-2.298946	0.516802	2.386350
C	-3.738119	-0.048013	2.292676
C	-1.783828	-0.680158	0.316544
C	-3.083099	-1.182052	0.232777
C	-3.273954	1.459918	-1.197976
C	-0.691266	-1.453180	-0.055560
C	-3.332620	-2.456449	-0.233220
C	-2.324339	2.603396	-1.540451
C	-4.690906	1.795262	-1.652722
C	-0.940336	-2.742327	-0.550083
C	-2.239676	-3.221349	-0.633209
C	1.789132	-1.402124	-0.258763
C	2.959807	-0.524478	-0.074461
C	3.171760	0.873563	-0.090125
C	4.227992	-1.038690	0.106484
C	2.237044	2.003391	-0.297909
C	6.498209	-0.067782	0.404468
H	-3.620535	2.042096	0.830890
H	-1.062911	1.383467	0.756997
H	-5.044447	-0.209175	0.495646
H	-2.283781	1.478741	2.900699
H	-1.612843	-0.145056	2.914938
H	-3.844379	-1.023645	2.766951
H	-4.456769	0.623099	2.765311
H	-2.944572	0.572245	-1.748072
H	-4.339038	-2.849940	-0.299122
H	-2.391268	2.862538	-2.598616
H	-2.564213	3.502146	-0.966651
H	-1.282283	2.351219	-1.338713
H	-4.717883	2.013170	-2.721785
H	-5.385468	0.973715	-1.472074
H	-5.075609	2.673933	-1.128849
H	-0.132257	-3.377082	-0.871240
H	-2.396543	-4.218572	-1.023736
H	0.591910	0.024092	0.511659
H	4.569001	-2.057961	0.185785
H	2.754017	2.957746	-0.388432
H	6.965827	-0.657872	-0.379542
H	6.897133	0.940357	0.377210
H	6.719609	-0.513683	1.371016

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.372304
F2	C25	1.360274
O3	C21	1.223841
N4	C15	1.403457
N4	C21	1.353437
N4	H44	1.006908
N5	C26	1.447622
N5	N6	1.325096
N5	C24	1.335693
N6	C23	1.317201
C7	C8	1.545229
C7	C14	1.525819
C7	H27	1.097218
C7	C9	1.544842
C8	C12	1.509477
C8	C10	1.547454
C8	H28	1.088093
C9	H29	1.088879
C9	C11	1.548019
C9	C13	1.504384
C10	C11	1.548874
C10	H30	1.090922
C10	H31	1.090045
C11	H32	1.089993
C11	H33	1.090978
C12	C15	1.389142
C12	C13	1.395356
C13	C16	1.379674
C14	C18	1.525452
C14	C17	1.525320
C14	H34	1.095017
C15	C19	1.403028
C16	H35	1.082615
C16	C20	1.392692
C17	H36	1.091489
C17	H37	1.092949
C17	H38	1.090950
C18	H39	1.091379
C18	H40	1.090866
C18	H41	1.092933
C19	H42	1.076591
C19	C20	1.387320
C20	H43	1.082392
C21	C22	1.474690
C22	C24	1.380380
C22	C23	1.414103
C23	C25	1.481006
C24	H45	1.077724
C25	H46	1.089151
C26	H48	1.084540
C26	H49	1.087226
C26	H47	1.086989

Solvation input


CPCM Dielectric	-0.03126224Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.29231204	Eh
Nuclear Repulsion	2442.99325676	Eh
Electronic Energy	-3658.28556880	Eh
One Electron Energy	-6514.97535898	Eh
Two Electron Energy	2856.68979018	Eh
Potential Energy	-2425.47435793	Eh
Kinetic Energy	1210.18204589	Eh
Virial Ratio	2.00422273
Dispersion correction	-0.025968322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.75261	27.17282	1.42021
y	5.08525	-3.95325	1.13200
z	1.69661	-0.51756	1.17905
μ [Debye]			5.50379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29231204	Eh
Final Single Point Energy	-1215.31828036
CPCM Dielectric	-0.03126224	Eh
Nuclear Repulsion	2442.99325676	Eh
Dispersion correction	-0.025968322	Eh

Report data

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