ipconazole_RRS_CONF37_octanol

Title:	ipconazole_RRS_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436630
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF37_octanol
Cl	5.241119	3.711457	-0.098556
O	-1.730171	-1.195785	1.749800
N	-1.164743	-2.789652	-0.553611
N	-0.240434	-3.018699	-1.489624
N	-0.259245	-4.684592	0.001451
C	-1.786550	-0.573768	0.485786
C	-2.926065	0.475233	0.456567
C	-0.561852	0.331176	0.230466
C	-2.538270	1.402852	-0.709049
C	-1.015735	1.263145	-0.891305
C	-4.382519	-0.001227	0.393019
C	-2.038897	-1.635526	-0.604789
C	0.787182	-0.344198	-0.018628
C	-4.765592	-0.941517	1.532648
C	-5.321082	1.204991	0.396896
C	1.909346	0.656554	-0.040942
C	-1.170628	-3.797904	0.324049
C	2.427314	1.128087	-1.243583
C	2.442536	1.157542	1.144316
C	3.446985	2.068649	-1.272634
C	3.463170	2.095720	1.137667
C	0.281304	-4.158234	-1.113820
C	3.958625	2.544609	-0.076797
H	-2.813566	1.034997	1.394650
H	-0.465497	0.928501	1.146937
H	-2.828251	2.432875	-0.503254
H	-3.065112	1.112225	-1.621608
H	-0.777516	0.832063	-1.867442
H	-0.501129	2.222757	-0.846901
H	-4.541738	-0.525858	-0.557108
H	-1.946554	-1.215434	-1.605250
H	-3.057775	-2.009680	-0.515179
H	0.770829	-0.885472	-0.964716
H	0.995744	-1.085376	0.760784
H	-0.826021	-1.467648	1.936267
H	-5.823735	-1.203112	1.469840
H	-4.204997	-1.875432	1.526947
H	-4.602926	-0.470098	2.504562
H	-6.364324	0.884657	0.367590
H	-5.162815	1.859490	-0.460938
H	-5.187845	1.804867	1.301099
H	-1.851291	-3.855621	1.158282
H	2.035432	0.755124	-2.182278
H	2.063751	0.806199	2.097122
H	3.836983	2.419652	-2.218712
H	3.868895	2.466644	2.069423
H	1.076628	-4.631056	-1.668835

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	1.734012
O2	C6	1.409899
O2	H35	0.962376
N3	C17	1.336747
N3	C12	1.448714
N3	N4	1.335264
N4	C22	1.308426
N5	C22	1.346505
N5	C17	1.311832
C6	C12	1.542842
C6	C7	1.549113
C6	C8	1.544020
C7	C11	1.533724
C7	H24	1.098176
C7	C9	1.539325
C8	C10	1.527398
C8	C13	1.529075
C8	H25	1.098181
C9	C10	1.539756
C9	H27	1.093065
C9	H26	1.089673
C10	H29	1.089792
C10	H28	1.093354
C11	H30	1.096964
C11	C15	1.528358
C11	C14	1.526317
C12	H31	1.089003
C12	H32	1.089098
C13	C16	1.503747
C13	H34	1.095594
C13	H33	1.090104
C14	H37	1.089264
C14	H36	1.091807
C14	H38	1.092389
C15	H41	1.093246
C15	H40	1.090549
C15	H39	1.091708
C16	C19	1.392881
C16	C18	1.391754
C17	H42	1.078229
C18	C20	1.387526
C18	H43	1.083430
C19	H44	1.083863
C19	C21	1.386332
C20	H45	1.081834
C20	C23	1.385041
C21	C23	1.386326
C21	H46	1.081835
C22	H47	1.078954

Solvation input


CPCM Dielectric	-0.02556627Eh
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	-1400.16717220	Eh
Nuclear Repulsion	2100.28136691	Eh
Electronic Energy	-3500.44853912	Eh
One Electron Energy	-6084.20516107	Eh
Two Electron Energy	2583.75662195	Eh
Potential Energy	-2795.39849523	Eh
Kinetic Energy	1395.23132303	Eh
Virial Ratio	2.00353766
Dispersion correction	-0.026792879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.10695	42.63509	-1.47186
y	-4.76534	5.45757	0.69222
z	2.68696	-2.73284	-0.04588
μ [Debye]			4.13590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1671722	Eh
Final Single Point Energy	-1400.19396508
CPCM Dielectric	-0.02556627	Eh
Nuclear Repulsion	2100.28136691	Eh
Dispersion correction	-0.026792879	Eh

Report data

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