isoflucypram_CONF97_octanol

Title:	isoflucypram_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422354
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoflucypram_CONF97_octanol
Cl	4.361869	0.466489	-3.586610
F	-1.796362	0.595287	2.575173
F	-4.448112	-0.300755	-2.441937
F	-2.871049	-1.777647	-2.094881
O	-0.230116	-0.337217	-1.339510
N	0.209844	-1.176412	0.706067
N	-3.676932	0.742664	1.280905
N	-4.101741	0.484619	0.041972
C	-0.273245	-1.843969	1.880981
C	-1.507358	-2.685511	1.829328
C	-0.170547	-3.339523	1.944602
C	1.597979	-1.437763	0.336869
C	-0.589186	-0.554551	-0.190400
C	2.376248	-0.253456	-0.187213
C	2.629495	0.894338	0.571424
C	-1.926839	-0.110411	0.239147
C	2.086076	1.102190	1.968578
C	2.913871	-0.365983	-1.467684
C	-3.065962	-0.013433	-0.590124
C	3.413328	1.899874	0.003760
C	-2.398226	0.396410	1.425373
C	3.698483	0.641282	-1.993031
C	3.202778	1.340406	2.983767
C	1.077504	2.250525	1.987423
C	3.953803	1.791106	-1.265032
C	-3.171637	-0.449169	-2.011801
C	-4.546879	1.331965	2.273729
H	-0.073574	-1.328010	2.814407
H	-2.025632	-2.782567	0.884115
H	-2.159968	-2.663623	2.692533
H	0.126101	-3.776653	2.889056
H	0.201766	-3.860409	1.071325
H	1.645970	-2.244340	-0.399528
H	2.086889	-1.819124	1.234598
H	1.563574	0.199398	2.284342
H	2.711682	-1.253000	-2.054130
H	3.620991	2.801129	0.567983
H	3.753637	2.261337	2.783126
H	2.788144	1.423401	3.990173
H	3.920169	0.518447	2.989993
H	0.619246	2.350664	2.972454
H	1.556902	3.203032	1.752476
H	0.280324	2.102426	1.257841
H	4.562261	2.587059	-1.672632
H	-2.512393	0.093612	-2.687000
H	-4.174232	2.304748	2.588044
H	-5.524626	1.457837	1.820391
H	-4.641175	0.680403	3.139866

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.734972
F2	C21	1.312948
F3	C26	1.355150
F4	C26	1.364591
O5	C13	1.223364
N6	C12	1.459976
N6	C13	1.352336
N6	C9	1.435072
N7	C21	1.332611
N7	N8	1.334918
N7	C27	1.445608
N8	C19	1.311655
C9	C10	1.494622
C9	C11	1.500425
C9	H28	1.085065
C10	C11	1.492677
C10	H30	1.082359
C10	H29	1.082338
C11	H31	1.082163
C11	H32	1.082844
C12	C14	1.510943
C12	H34	1.091048
C12	H33	1.093229
C13	C16	1.473461
C14	C15	1.398962
C14	C18	1.393308
C15	C17	1.513455
C15	C20	1.395614
C16	C21	1.373392
C16	C19	1.412337
C17	C24	1.528478
C17	C23	1.527867
C17	H35	1.089839
C18	C22	1.380648
C18	H36	1.082404
C19	C26	1.490704
C20	H37	1.083389
C20	C25	1.383393
C22	C25	1.384654
C23	H39	1.091633
C23	H38	1.091703
C23	H40	1.091011
C24	H42	1.091921
C24	H41	1.091015
C24	H43	1.090742
C25	H44	1.081619
C26	H45	1.088626
C27	H46	1.088102
C27	H47	1.085057
C27	H48	1.087942

Solvation input


CPCM Dielectric	-0.03235948Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1736.00985688	Eh
Nuclear Repulsion	2813.68562109	Eh
Electronic Energy	-4549.69547797	Eh
One Electron Energy	-7977.21075503	Eh
Two Electron Energy	3427.51527707	Eh
Potential Energy	-3466.17492484	Eh
Kinetic Energy	1730.16506796	Eh
Virial Ratio	2.00337817
Dispersion correction	-0.028446616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.67544	-10.87088	-0.19544
y	3.12934	-2.95668	0.17266
z	35.99325	-31.79371	4.19954
μ [Debye]			10.69495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.00985688	Eh
Final Single Point Energy	-1736.0383035
CPCM Dielectric	-0.03235948	Eh
Nuclear Repulsion	2813.68562109	Eh
Dispersion correction	-0.028446616	Eh

Report data

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