isopyrazam_syn_CONF24_octanol

Title:	isopyrazam_syn_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422325
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_octanol
F	2.601251	-0.333655	-2.708883
F	3.103146	-2.114902	-1.559352
O	0.871491	-0.446130	1.788159
N	0.528992	-0.460042	-0.450270
N	4.592203	1.139881	0.837184
N	4.762566	0.538865	-0.330144
C	-3.398643	1.187236	0.774795
C	-1.981252	0.699186	1.161065
C	-4.034963	-0.211730	0.956101
C	-2.257921	0.117579	2.569267
C	-3.669958	-0.501421	2.430218
C	-1.834675	-0.476545	0.232883
C	-3.109715	-1.044871	0.110852
C	-3.560067	1.850598	-0.590344
C	-0.769279	-1.017573	-0.462268
C	-3.336659	-2.147950	-0.684236
C	-2.708278	3.112677	-0.685254
C	-5.024612	2.181746	-0.859493
C	-0.997328	-2.129187	-1.281929
C	-2.260225	-2.684375	-1.392391
C	1.285266	-0.274289	0.652372
C	2.669909	0.185197	0.421531
C	3.612417	-0.040748	-0.606921
C	3.365118	0.949564	1.334172
C	3.529237	-0.854244	-1.843488
C	5.661885	1.907768	1.435239
H	-3.778036	1.880928	1.536526
H	-1.179378	1.433659	1.135124
H	-5.095448	-0.316803	0.730255
H	-2.248032	0.918977	3.310393
H	-1.500850	-0.605870	2.863535
H	-3.691627	-1.568068	2.656970
H	-4.386459	-0.015852	3.095555
H	-3.223592	1.158085	-1.369558
H	-4.325916	-2.578777	-0.780175
H	-1.641981	2.898028	-0.598459
H	-2.856707	3.615971	-1.642948
H	-2.966384	3.826092	0.102110
H	-5.653429	1.290112	-0.877202
H	-5.426703	2.853490	-0.096285
H	-5.143981	2.677194	-1.825185
H	-0.170228	-2.554501	-1.838112
H	-2.409579	-3.539652	-2.038929
H	0.938808	-0.276155	-1.352730
H	3.058011	1.367869	2.279260
H	4.486132	-0.905579	-2.363208
H	5.865857	1.548184	2.441194
H	6.552812	1.787327	0.827270
H	5.397058	2.962349	1.476922

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	1.371524
F2	C25	1.360715
O3	C21	1.220963
N4	C21	1.349916
N4	C15	1.412973
N4	H44	1.008066
N5	N6	1.323971
N5	C24	1.337518
N5	C26	1.446216
N6	C23	1.317346
C7	C14	1.526339
C7	H27	1.097899
C7	C9	1.547540
C7	C8	1.548029
C8	C12	1.505108
C8	C10	1.548498
C8	H28	1.087716
C9	C11	1.546018
C9	C13	1.504877
C9	H29	1.089346
C10	H30	1.091606
C10	C11	1.548013
C10	H31	1.087717
C11	H33	1.091707
C11	H32	1.090698
C12	C15	1.382395
C12	C13	1.401290
C13	C16	1.378569
C14	C17	1.525580
C14	C18	1.525448
C14	H34	1.095429
C15	C19	1.399834
C16	H35	1.083257
C16	C20	1.395688
C17	H38	1.093399
C17	H37	1.092023
C17	H36	1.091145
C18	H41	1.091915
C18	H39	1.091208
C18	H40	1.093345
C19	H42	1.083663
C19	C20	1.383960
C20	H43	1.082505
C21	C22	1.477041
C22	C23	1.413183
C22	C24	1.378581
C23	C25	1.482495
C24	H45	1.078186
C25	H46	1.090134
C26	H49	1.088123
C26	H47	1.087589
C26	H48	1.085303

Solvation input


CPCM Dielectric	-0.02772674Eh
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	-1215.30223646	Eh
Nuclear Repulsion	2420.20413569	Eh
Electronic Energy	-3635.50637214	Eh
One Electron Energy	-6469.78667025	Eh
Two Electron Energy	2834.28029810	Eh
Potential Energy	-2425.47406375	Eh
Kinetic Energy	1210.17182729	Eh
Virial Ratio	2.00423941
Dispersion correction	-0.025790892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.07919	34.19300	1.11381
y	19.50952	-17.77899	1.73053
z	11.17083	-11.08694	0.08389
μ [Debye]			5.23532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30223646	Eh
Final Single Point Energy	-1215.32802735
CPCM Dielectric	-0.02772674	Eh
Nuclear Repulsion	2420.20413569	Eh
Dispersion correction	-0.025790892	Eh

Report data

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