ipconazole_RSR_CONF67_octanol

Title:	ipconazole_RSR_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208138
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF67_octanol
Cl	5.503592	0.904367	-0.040041
O	-1.142332	0.483651	1.178146
N	-0.333077	-2.080156	-0.064927
N	-0.173252	-2.186388	1.256849
N	-0.470296	-4.205708	0.350516
C	-1.348374	0.212461	-0.188061
C	-2.816492	-0.195169	-0.474634
C	-1.182611	1.537954	-0.992107
C	-3.541635	1.148934	-0.464247
C	-2.610998	2.074726	-1.237557
C	-3.476596	-1.292226	0.386191
C	-0.308648	-0.788266	-0.717283
C	-0.274883	2.590752	-0.344498
C	-4.022582	-0.810897	1.728904
C	-4.596415	-1.961961	-0.407904
C	1.171234	2.191175	-0.241388
C	-0.510343	-3.290461	-0.592059
C	1.738867	1.769911	0.958015
C	1.982281	2.214062	-1.374875
C	3.067246	1.376264	1.029604
C	3.311167	1.821973	-1.325976
C	-0.267468	-3.478537	1.462231
C	3.842852	1.400366	-0.117675
H	-2.823998	-0.555251	-1.513393
H	-0.740646	1.284786	-1.961163
H	-3.656881	1.507164	0.561033
H	-4.541894	1.096391	-0.898064
H	-2.842612	2.043630	-2.304022
H	-2.715035	3.115753	-0.925322
H	-2.740701	-2.069895	0.602783
H	0.695420	-0.376228	-0.605255
H	-0.472993	-0.966717	-1.778781
H	-0.662905	2.870793	0.635893
H	-0.340156	3.488769	-0.965945
H	-0.908125	-0.339123	1.632576
H	-3.273813	-0.297137	2.329667
H	-4.869022	-0.132459	1.602987
H	-4.382008	-1.661776	2.311773
H	-5.371329	-1.245507	-0.691039
H	-5.078809	-2.748242	0.176420
H	-4.220071	-2.420525	-1.324684
H	-0.659118	-3.454994	-1.647734
H	1.136646	1.740487	1.855830
H	1.573341	2.547809	-2.321737
H	3.487473	1.051418	1.972185
H	3.921921	1.850623	-2.218480
H	-0.180695	-3.906819	2.448592

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	C23	1.734964
O2	C6	1.408019
O2	H35	0.968667
N3	C12	1.447462
N3	N4	1.335635
N3	C17	1.331965
N4	C22	1.311757
N5	C22	1.343811
N5	C17	1.314431
C6	C8	1.559134
C6	C7	1.550373
C6	C12	1.537062
C7	C11	1.542819
C7	C9	1.527270
C7	H24	1.099425
C8	C10	1.545529
C8	C13	1.533542
C8	H25	1.094759
C9	C10	1.523543
C9	H26	1.092158
C9	H27	1.091548
C10	H29	1.091811
C10	H28	1.091769
C11	C15	1.527458
C11	C14	1.527304
C11	H30	1.092347
C12	H31	1.091090
C12	H32	1.088867
C13	C16	1.503844
C13	H34	1.094025
C13	H33	1.090940
C14	H38	1.092208
C14	H37	1.092059
C14	H36	1.088816
C15	H39	1.092686
C15	H41	1.091971
C15	H40	1.091960
C16	C19	1.393956
C16	C18	1.392206
C17	H42	1.078728
C18	C20	1.387326
C18	H43	1.081484
C19	C21	1.386385
C19	H44	1.084051
C20	C23	1.385061
C20	H45	1.081931
C21	C23	1.385797
C21	H46	1.081852
C22	H47	1.078825

Solvation input


CPCM Dielectric	-0.02262160Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16809668	Eh
Nuclear Repulsion	2166.76194203	Eh
Electronic Energy	-3566.93003870	Eh
One Electron Energy	-6217.84199685	Eh
Two Electron Energy	2650.91195815	Eh
Potential Energy	-2795.40979984	Eh
Kinetic Energy	1395.24170316	Eh
Virial Ratio	2.00353085
Dispersion correction	-0.028262212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.93739	43.80245	-1.13495
y	0.89935	-0.29196	0.60739
z	-2.82219	1.25418	-1.56801
μ [Debye]			5.15659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16809668	Eh
Final Single Point Energy	-1400.19635889
CPCM Dielectric	-0.0226216	Eh
Nuclear Repulsion	2166.76194203	Eh
Dispersion correction	-0.028262212	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License