isopyrazam_syn_CONF74_water

Title:	isopyrazam_syn_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422295
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_CONF74_water
F	2.366035	0.152695	-2.697906
F	3.287793	2.103774	-2.370782
O	0.891308	-0.923381	1.839521
N	0.546097	-0.899494	-0.402751
N	4.742748	0.313716	0.827057
N	4.460096	0.899900	-0.329669
C	-3.266354	0.965115	0.820046
C	-1.886901	0.388268	1.216740
C	-3.991614	-0.390292	0.991802
C	-2.211727	-0.177871	2.621024
C	-3.658632	-0.706547	2.467505
C	-1.807660	-0.792094	0.285610
C	-3.114399	-1.278513	0.153093
C	-3.366452	1.639976	-0.544402
C	-0.774727	-1.393985	-0.409641
C	-3.407872	-2.361849	-0.647963
C	-2.457239	2.863118	-0.608120
C	-4.807653	2.038401	-0.844749
C	-1.068228	-2.485796	-1.235091
C	-2.363061	-2.961223	-1.352499
C	1.290717	-0.684868	0.709449
C	2.640210	-0.148794	0.476392
C	3.193196	0.630811	-0.562430
C	3.690245	-0.316318	1.355339
C	2.521399	1.161979	-1.778808
C	6.073706	0.392298	1.390661
H	-3.609002	1.680781	1.578734
H	-1.043101	1.074752	1.200219
H	-5.054009	-0.426036	0.755387
H	-2.160452	0.620600	3.362814
H	-1.505300	-0.947949	2.922725
H	-3.749913	-1.770021	2.689480
H	-4.347601	-0.178182	3.128126
H	-3.041855	0.937101	-1.319037
H	-4.422468	-2.725609	-0.752874
H	-1.405254	2.601948	-0.482300
H	-2.550435	3.372717	-1.568754
H	-2.713098	3.584669	0.172206
H	-5.196637	2.715335	-0.079671
H	-4.880600	2.553115	-1.804549
H	-5.472864	1.174964	-0.890070
H	-0.270248	-2.955906	-1.797318
H	-2.561456	-3.801656	-2.004811
H	1.036086	-0.970278	-1.281174
H	3.749063	-0.844252	2.293466
H	1.536012	1.583158	-1.579268
H	6.508949	-0.600690	1.472368
H	6.690942	0.998151	0.736231
H	6.039917	0.851999	2.375199

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	1.373875
F2	C25	1.350841
O3	C21	1.222080
N4	C21	1.355549
N4	H44	1.008329
N4	C15	1.410370
N5	N6	1.327222
N5	C26	1.447506
N5	C24	1.335585
N6	C23	1.315911
C7	C14	1.525508
C7	H27	1.097813
C7	C9	1.546813
C7	C8	1.546935
C8	C12	1.505502
C8	C10	1.548560
C8	H28	1.087902
C9	C11	1.545508
C9	C13	1.503953
C9	H29	1.088969
C10	H30	1.091072
C10	C11	1.548096
C10	H31	1.087696
C11	H33	1.090994
C11	H32	1.090221
C12	C15	1.382967
C12	C13	1.400618
C13	C16	1.378925
C14	C17	1.525387
C14	C18	1.525127
C14	H34	1.095197
C15	C19	1.399843
C16	H35	1.082928
C16	C20	1.395439
C17	H38	1.093164
C17	H37	1.091418
C17	H36	1.091198
C18	H40	1.091544
C18	H41	1.090909
C18	H39	1.093111
C19	H42	1.083455
C19	C20	1.384344
C20	H43	1.082220
C21	C22	1.470654
C22	C24	1.379560
C22	C23	1.411640
C23	C25	1.487624
C24	H45	1.078080
C25	H46	1.090044
C26	H49	1.087098
C26	H48	1.084581
C26	H47	1.087262

Solvation input


CPCM Dielectric	-0.03489674Eh
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	-1215.28974795	Eh
Nuclear Repulsion	2421.86600571	Eh
Electronic Energy	-3637.15575367	Eh
One Electron Energy	-6472.55303517	Eh
Two Electron Energy	2835.39728150	Eh
Potential Energy	-2425.47890345	Eh
Kinetic Energy	1210.18915550	Eh
Virial Ratio	2.00421471
Dispersion correction	-0.025725743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06256	32.66309	0.60053
y	6.02887	-6.03486	-0.00600
z	13.41011	-12.82508	0.58503
μ [Debye]			2.13108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.28974795	Eh
Final Single Point Energy	-1215.3154737
CPCM Dielectric	-0.03489674	Eh
Nuclear Repulsion	2421.86600571	Eh
Dispersion correction	-0.025725743	Eh

Report data

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