isopyrazam_syn_CONF52_water

Title:	isopyrazam_syn_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422298
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_CONF52_water
F	5.472392	-1.674291	0.218038
F	5.407178	-0.810395	-1.780222
O	1.644602	-1.936632	-0.765534
N	0.163990	-0.442174	0.096278
N	3.617629	1.895413	0.584613
N	4.528566	1.039062	0.145724
C	-3.805002	1.311004	0.306983
C	-2.413766	0.976426	0.893780
C	-4.441694	-0.000288	0.819515
C	-2.768331	0.796769	2.389275
C	-4.161147	0.120446	2.337650
C	-2.205655	-0.412411	0.340582
C	-3.462855	-1.013568	0.293081
C	-3.876952	1.582171	-1.192727
C	-1.061687	-1.111774	-0.020131
C	-3.618334	-2.318497	-0.128781
C	-3.102184	2.846941	-1.548475
C	-5.327247	1.705268	-1.647997
C	-1.213911	-2.431843	-0.468453
C	-2.474153	-3.010591	-0.518550
C	1.406629	-0.848426	-0.259055
C	2.477827	0.122634	0.008445
C	3.862744	-0.039808	-0.210401
C	2.379149	1.402284	0.525333
C	4.620067	-1.206870	-0.740130
C	3.999029	3.207821	1.063499
H	-4.236340	2.173703	0.830410
H	-1.625436	1.707804	0.711629
H	-5.486688	-0.181773	0.573634
H	-2.818322	1.769585	2.880411
H	-2.024077	0.202773	2.919901
H	-4.182418	-0.848804	2.835930
H	-4.920606	0.745385	2.809605
H	-3.423080	0.744179	-1.732385
H	-4.591898	-2.790473	-0.167392
H	-2.043709	2.767435	-1.296302
H	-3.163131	3.056448	-2.617851
H	-3.502851	3.716175	-1.020794
H	-5.386161	1.929504	-2.714588
H	-5.889265	0.785593	-1.480047
H	-5.841709	2.509159	-1.115361
H	-0.362492	-3.013515	-0.778801
H	-2.558402	-4.029767	-0.873164
H	0.089682	0.474219	0.506519
H	1.536639	1.992856	0.849343
H	3.990025	-2.025476	-1.073077
H	5.076139	3.303569	0.982305
H	3.524884	3.980616	0.463753
H	3.706472	3.328712	2.103466

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	1.364927
F2	C25	1.363278
O3	C21	1.223660
N4	C21	1.354789
N4	C15	1.401499
N4	H44	1.006775
N5	C26	1.448176
N5	C24	1.334362
N5	N6	1.325054
N6	C23	1.316854
C7	H27	1.097396
C7	C8	1.546548
C7	C14	1.525726
C7	C9	1.545171
C8	C12	1.509373
C8	C10	1.547417
C8	H28	1.090668
C9	C13	1.503993
C9	C11	1.548553
C9	H29	1.088764
C10	H30	1.090910
C10	C11	1.549198
C10	H31	1.090096
C11	H32	1.090037
C11	H33	1.090902
C12	C15	1.388483
C12	C13	1.394345
C13	C16	1.380210
C14	C17	1.525275
C14	C18	1.525051
C14	H34	1.095199
C15	C19	1.402408
C16	H35	1.082626
C16	C20	1.392862
C17	H37	1.091409
C17	H38	1.092954
C17	H36	1.091000
C18	H41	1.092984
C18	H39	1.091499
C18	H40	1.090813
C19	H42	1.076834
C19	C20	1.387685
C20	H43	1.082390
C21	C22	1.470367
C22	C23	1.411480
C22	C24	1.383624
C23	C25	1.488686
C24	H45	1.078694
C25	H46	1.085321
C26	H49	1.087077
C26	H47	1.084401
C26	H48	1.087070

Solvation input


CPCM Dielectric	-0.04093471Eh
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	-1215.29063724	Eh
Nuclear Repulsion	2353.41898212	Eh
Electronic Energy	-3568.70961936	Eh
One Electron Energy	-6334.56365053	Eh
Two Electron Energy	2765.85403117	Eh
Potential Energy	-2425.48001235	Eh
Kinetic Energy	1210.18937512	Eh
Virial Ratio	2.00421526
Dispersion correction	-0.024068959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.54589	48.81403	-2.73187
y	23.24241	-19.63295	3.60947
z	4.80308	-3.02064	1.78244
μ [Debye]			12.36591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29063724	Eh
Final Single Point Energy	-1215.3147062
CPCM Dielectric	-0.04093471	Eh
Nuclear Repulsion	2353.41898212	Eh
Dispersion correction	-0.024068959	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License