isopyrazam_syn_CONF24_water

Title:	isopyrazam_syn_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422303
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_CONF24_water
F	2.588468	-0.312126	-2.707002
F	3.059153	-2.102270	-1.559272
O	0.885705	-0.503220	1.785213
N	0.527214	-0.442246	-0.447712
N	4.593647	1.134661	0.835600
N	4.759887	0.540696	-0.337222
C	-3.397159	1.188934	0.773829
C	-1.979798	0.702694	1.161526
C	-4.033045	-0.210034	0.955710
C	-2.257520	0.122107	2.569629
C	-3.668578	-0.498977	2.429843
C	-1.832788	-0.473268	0.234807
C	-3.106727	-1.043277	0.112347
C	-3.556789	1.848579	-0.592506
C	-0.766598	-1.011732	-0.459383
C	-3.330163	-2.147823	-0.681876
C	-2.708319	3.112675	-0.687135
C	-5.021570	2.175818	-0.864470
C	-0.989640	-2.124572	-1.278084
C	-2.251450	-2.683261	-1.388177
C	1.291431	-0.288164	0.651386
C	2.672680	0.177619	0.424854
C	3.609541	-0.041329	-0.609258
C	3.370353	0.937108	1.339119
C	3.510783	-0.851087	-1.846180
C	5.658223	1.910420	1.435812
H	-3.777833	1.883673	1.533704
H	-1.178006	1.437354	1.135073
H	-5.092983	-0.315209	0.728611
H	-2.251030	0.924935	3.308649
H	-1.500164	-0.600020	2.866467
H	-3.689139	-1.565282	2.656636
H	-4.384992	-0.012898	3.093953
H	-3.216903	1.154920	-1.368970
H	-4.318487	-2.579812	-0.779359
H	-1.642253	2.901214	-0.593284
H	-2.854741	3.612627	-1.646386
H	-2.973822	3.825652	0.097759
H	-5.648223	1.282926	-0.878734
H	-5.423475	2.849117	-0.102887
H	-5.139692	2.668452	-1.831309
H	-0.161164	-2.545775	-1.835101
H	-2.398679	-3.539073	-2.033861
H	0.934833	-0.251752	-1.349445
H	3.069282	1.352753	2.287128
H	4.462412	-0.922619	-2.370813
H	5.849241	1.561833	2.447371
H	6.556535	1.784159	0.841314
H	5.392602	2.964550	1.463197

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	1.371918
F2	C25	1.360788
O3	C21	1.223285
N4	C21	1.347511
N4	C15	1.413648
N4	H44	1.007752
N5	N6	1.325119
N5	C24	1.337538
N5	C26	1.447542
N6	C23	1.317593
C7	C14	1.525610
C7	H27	1.097718
C7	C9	1.547431
C7	C8	1.547789
C8	C12	1.504429
C8	C10	1.548213
C8	H28	1.087794
C9	C11	1.545766
C9	C13	1.504533
C9	H29	1.089084
C10	H30	1.091204
C10	C11	1.548021
C10	H31	1.087735
C11	H33	1.091130
C11	H32	1.090350
C12	C15	1.381522
C12	C13	1.401009
C13	C16	1.378672
C14	C17	1.525383
C14	C18	1.525331
C14	H34	1.095254
C15	C19	1.399440
C16	H35	1.083006
C16	C20	1.396129
C17	H38	1.093109
C17	H37	1.091583
C17	H36	1.090881
C18	H41	1.091521
C18	H39	1.090942
C18	H40	1.093100
C19	H42	1.083537
C19	C20	1.384348
C20	H43	1.082127
C21	C22	1.475168
C22	C23	1.412457
C22	C24	1.378206
C23	C25	1.481701
C24	H45	1.078019
C25	H46	1.089015
C26	H49	1.087426
C26	H47	1.086854
C26	H48	1.084589

Solvation input


CPCM Dielectric	-0.03359714Eh
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	-1215.29189181	Eh
Nuclear Repulsion	2421.92991642	Eh
Electronic Energy	-3637.22180823	Eh
One Electron Energy	-6473.37363981	Eh
Two Electron Energy	2836.15183158	Eh
Potential Energy	-2425.48452523	Eh
Kinetic Energy	1210.19263342	Eh
Virial Ratio	2.00421359
Dispersion correction	-0.025836043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.98736	34.08714	1.09978
y	19.49762	-17.65608	1.84154
z	11.16552	-11.14453	0.02099
μ [Debye]			5.45228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29189181	Eh
Final Single Point Energy	-1215.31772785
CPCM Dielectric	-0.03359714	Eh
Nuclear Repulsion	2421.92991642	Eh
Dispersion correction	-0.025836043	Eh

Report data

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