isopyrazam_syn_CONF75_water

Title:	isopyrazam_syn_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422294
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_water
F	4.445414	1.888088	2.329135
F	3.496117	-0.004064	2.858633
O	0.716882	-0.069126	1.426862
N	0.416366	-1.168350	-0.531448
N	4.282189	0.336864	-1.293909
N	4.540867	0.857701	-0.099036
C	-3.451386	0.954739	-0.496937
C	-2.064132	0.707094	0.143163
C	-4.149849	-0.122726	0.366008
C	-2.393171	0.961705	1.634418
C	-3.825861	0.395315	1.786105
C	-1.950478	-0.784461	-0.022619
C	-3.244815	-1.299159	0.121025
C	-3.550331	0.802114	-2.011938
C	-0.893480	-1.634524	-0.291892
C	-3.502121	-2.649497	0.012548
C	-2.673984	1.832038	-2.717594
C	-4.997246	0.934651	-2.476220
C	-1.151139	-3.004329	-0.417936
C	-2.434310	-3.502944	-0.268818
C	1.136158	-0.415963	0.330800
C	2.473345	-0.027197	-0.129803
C	3.458115	0.650062	0.618065
C	3.062443	-0.201700	-1.366965
C	3.390116	1.084015	2.041061
C	5.260955	0.395854	-2.358745
H	-3.818517	1.954260	-0.230230
H	-1.231980	1.297125	-0.235488
H	-5.208846	-0.302326	0.187563
H	-2.368842	2.032821	1.841360
H	-1.673458	0.485094	2.295958
H	-3.894566	-0.393938	2.535143
H	-4.534077	1.175041	2.070812
H	-3.194093	-0.193845	-2.295993
H	-4.506393	-3.041093	0.116156
H	-1.617612	1.708689	-2.475104
H	-2.767827	1.749647	-3.801980
H	-2.959917	2.850075	-2.440800
H	-5.069285	0.854905	-3.562450
H	-5.638742	0.160648	-2.052645
H	-5.415372	1.903119	-2.190260
H	-0.334750	-3.678708	-0.645695
H	-2.605871	-4.565617	-0.379833
H	0.891267	-1.574323	-1.322865
H	2.704801	-0.650683	-2.280221
H	2.473389	1.611800	2.292100
H	5.506394	-0.606840	-2.699670
H	4.877634	0.976077	-3.194571
H	6.158109	0.870773	-1.976971

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	1.357635
F2	C25	1.365129
O3	C21	1.223699
N4	H44	1.008308
N4	C21	1.351909
N4	C15	1.410816
N5	N6	1.328874
N5	C26	1.447528
N5	C24	1.335353
N6	C23	1.315180
C7	C14	1.525881
C7	H27	1.097707
C7	C8	1.547750
C7	C9	1.547080
C8	C12	1.505037
C8	C10	1.548204
C8	H28	1.088113
C9	C13	1.504360
C9	H29	1.088840
C9	C11	1.545966
C10	H30	1.091195
C10	C11	1.548033
C10	H31	1.087557
C11	H32	1.090275
C11	H33	1.091146
C12	C15	1.382881
C12	C13	1.400306
C13	C16	1.378908
C14	C18	1.525348
C14	C17	1.525345
C14	H34	1.095229
C15	C19	1.399515
C16	H35	1.082887
C16	C20	1.395621
C17	H38	1.093056
C17	H37	1.091553
C17	H36	1.090843
C18	H41	1.092947
C18	H39	1.091533
C18	H40	1.090877
C19	H42	1.083122
C19	C20	1.384695
C20	H43	1.082142
C21	C22	1.466753
C22	C24	1.381325
C22	C23	1.409879
C23	C25	1.489247
C24	H45	1.078671
C25	H46	1.087183
C26	H48	1.087290
C26	H49	1.084521
C26	H47	1.087136

Solvation input


CPCM Dielectric	-0.04396257Eh
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	-1215.29223855	Eh
Nuclear Repulsion	2396.96586146	Eh
Electronic Energy	-3612.25810001	Eh
One Electron Energy	-6423.21670191	Eh
Two Electron Energy	2810.95860190	Eh
Potential Energy	-2425.48896377	Eh
Kinetic Energy	1210.19672522	Eh
Virial Ratio	2.00421048
Dispersion correction	-0.025090198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.35441	38.92191	-0.43251
y	3.65896	-4.38294	-0.72398
z	-24.40025	20.34462	-4.05563
μ [Debye]			10.52909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29223855	Eh
Final Single Point Energy	-1215.31732875
CPCM Dielectric	-0.04396257	Eh
Nuclear Repulsion	2396.96586146	Eh
Dispersion correction	-0.025090198	Eh

Report data

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