isopyrazam_syn_CONF75_octanol

Title:	isopyrazam_syn_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422313
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_CONF75_octanol
F	4.099840	2.304181	2.152618
F	4.256709	0.233989	2.814094
O	0.666309	0.095122	1.369508
N	0.423207	-1.109068	-0.533411
N	4.333309	0.254301	-1.262909
N	4.608131	0.766211	-0.072724
C	-3.506657	0.953167	-0.494908
C	-2.112608	0.730564	0.141227
C	-4.177274	-0.150234	0.356236
C	-2.447433	0.961681	1.635300
C	-3.866314	0.360784	1.780894
C	-1.961475	-0.756413	-0.040541
C	-3.244964	-1.301462	0.094936
C	-3.615276	0.818561	-2.011207
C	-0.886471	-1.583723	-0.315101
C	-3.478153	-2.653912	-0.035492
C	-2.744229	1.855810	-2.713135
C	-5.066870	0.960003	-2.460799
C	-1.121903	-2.956199	-0.465756
C	-2.394933	-3.481763	-0.331134
C	1.123610	-0.320813	0.318109
C	2.492288	0.004538	-0.114271
C	3.508457	0.631799	0.638140
C	3.084646	-0.213458	-1.344856
C	3.503440	1.084748	2.056987
C	5.333076	0.248221	-2.307852
H	-3.894368	1.941003	-0.213827
H	-1.295813	1.345748	-0.229967
H	-5.231810	-0.354721	0.176615
H	-2.447214	2.030892	1.854190
H	-1.716428	0.495026	2.291190
H	-3.918214	-0.435780	2.523550
H	-4.593350	1.121044	2.071328
H	-3.264152	-0.174844	-2.310983
H	-4.475425	-3.065103	0.061820
H	-1.685009	1.724424	-2.487497
H	-2.852502	1.790877	-3.797589
H	-3.021426	2.871129	-2.417518
H	-5.151773	0.884218	-3.546557
H	-5.708919	0.188101	-2.033873
H	-5.477703	1.929655	-2.167492
H	-0.292433	-3.613473	-0.698928
H	-2.545584	-4.545550	-0.462738
H	0.936933	-1.583129	-1.259608
H	2.707034	-0.643668	-2.259307
H	2.509597	1.145862	2.491276
H	5.548583	-0.771438	-2.620044
H	4.990634	0.822882	-3.165821
H	6.238833	0.699257	-1.915473

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	1.360829
F2	C25	1.365436
O3	C21	1.219658
N4	H44	1.007973
N4	C21	1.355358
N4	C15	1.410040
N5	C26	1.446194
N5	N6	1.324432
N5	C24	1.335917
N6	C23	1.316312
C7	C14	1.526132
C7	H27	1.097792
C7	C8	1.548416
C7	C9	1.546502
C8	C12	1.505650
C8	C10	1.548476
C8	H28	1.087837
C9	C13	1.504262
C9	H29	1.089094
C9	C11	1.545149
C10	H30	1.091387
C10	C11	1.547740
C10	H31	1.087349
C11	H32	1.090296
C11	H33	1.091297
C12	C15	1.384001
C12	C13	1.400991
C13	C16	1.378590
C14	C18	1.526193
C14	C17	1.525553
C14	H34	1.095448
C15	C19	1.400648
C16	H35	1.083097
C16	C20	1.395029
C17	H38	1.093206
C17	H37	1.091778
C17	H36	1.090927
C18	H41	1.093178
C18	H39	1.091706
C18	H40	1.091020
C19	H42	1.083697
C19	C20	1.383816
C20	H43	1.082432
C21	C22	1.471763
C22	C24	1.383022
C22	C23	1.411445
C23	C25	1.489401
C24	H45	1.078838
C25	H46	1.086308
C26	H48	1.087940
C26	H49	1.085261
C26	H47	1.087939

Solvation input


CPCM Dielectric	-0.03568341Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.30189517	Eh
Nuclear Repulsion	2385.62283393	Eh
Electronic Energy	-3600.92472910	Eh
One Electron Energy	-6400.21019046	Eh
Two Electron Energy	2799.28546136	Eh
Potential Energy	-2425.49008253	Eh
Kinetic Energy	1210.18818736	Eh
Virial Ratio	2.00422555
Dispersion correction	-0.024860308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.53658	40.07638	-0.46020
y	1.51424	-2.74003	-1.22580
z	-23.59677	19.95730	-3.63947
μ [Debye]			9.83125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30189517	Eh
Final Single Point Energy	-1215.32675547
CPCM Dielectric	-0.03568341	Eh
Nuclear Repulsion	2385.62283393	Eh
Dispersion correction	-0.024860308	Eh

Report data

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