ipconazole_RSR_CONF151_octanol

Title:	ipconazole_RSR_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208194
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_CONF151_octanol
Cl	5.511986	2.850619	-0.915358
O	-2.424529	0.167575	1.999882
N	-0.900625	-2.635916	0.123965
N	0.421000	-2.610254	-0.062903
N	-0.547485	-3.956333	-1.564125
C	-1.864527	-0.411825	0.839739
C	-2.874789	-0.220615	-0.315721
C	-0.633441	0.388113	0.367058
C	-2.487708	1.135788	-0.964500
C	-1.256711	1.648749	-0.213952
C	-4.372349	-0.287410	0.026600
C	-1.537131	-1.881495	1.177957
C	0.430987	0.628948	1.437253
C	-5.191497	-0.211380	-1.261920
C	-4.804685	-1.527789	0.802390
C	1.698561	1.194968	0.860594
C	-1.463185	-3.445620	-0.777012
C	1.979282	2.556689	0.914178
C	2.620076	0.357510	0.234474
C	3.145164	3.075897	0.368122
C	3.790873	0.855819	-0.314601
C	0.586973	-3.411099	-1.084403
C	4.044542	2.216930	-0.240973
H	-2.675627	-1.011911	-1.047890
H	-0.172204	-0.169257	-0.455052
H	-3.307588	1.854552	-0.915580
H	-2.260957	0.997823	-2.022851
H	-0.570210	2.201738	-0.856416
H	-1.551781	2.323726	0.594097
H	-4.618199	0.590257	0.634195
H	-2.442812	-2.414184	1.459071
H	-0.872375	-1.922213	2.043110
H	0.671457	-0.309275	1.945243
H	0.047469	1.313030	2.199470
H	-1.800315	0.089475	2.730018
H	-4.962474	0.671721	-1.859958
H	-5.013158	-1.087612	-1.891438
H	-6.260497	-0.180970	-1.041500
H	-4.554332	-2.449192	0.269226
H	-5.888806	-1.528317	0.935864
H	-4.366947	-1.577181	1.797969
H	-2.524246	-3.638743	-0.814732
H	1.282156	3.232783	1.394485
H	2.420796	-0.706316	0.177475
H	3.346993	4.137241	0.423666
H	4.497670	0.188139	-0.788999
H	1.563556	-3.615933	-1.495102

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	1.734863
O2	C6	1.412529
O2	H35	0.963764
N3	C12	1.444019
N3	C17	1.335610
N3	N4	1.335017
N4	C22	1.308573
N5	C22	1.347000
N5	C17	1.311061
C6	C7	1.546699
C6	C12	1.543214
C6	C8	1.542369
C7	C9	1.552603
C7	C11	1.537638
C7	H24	1.096306
C8	C13	1.528504
C8	C10	1.521592
C8	H25	1.095110
C9	C10	1.530296
C9	H26	1.091429
C9	H27	1.091127
C10	H29	1.093437
C10	H28	1.090798
C11	C14	1.528747
C11	C15	1.525551
C11	H30	1.095406
C12	H32	1.091810
C12	H31	1.087677
C13	C16	1.503216
C13	H33	1.093683
C13	H34	1.093631
C14	H37	1.093563
C14	H38	1.091912
C14	H36	1.090857
C15	H39	1.093583
C15	H40	1.092307
C15	H41	1.088683
C16	C19	1.393755
C16	C18	1.391388
C17	H42	1.079152
C18	C20	1.388177
C18	H43	1.083412
C19	C21	1.385843
C19	H44	1.083830
C20	C23	1.384811
C20	H45	1.081791
C21	C23	1.386504
C21	H46	1.081856
C22	H47	1.079048

Solvation input


CPCM Dielectric	-0.02573233Eh
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	-1400.16962596	Eh
Nuclear Repulsion	2118.44046545	Eh
Electronic Energy	-3518.61009141	Eh
One Electron Energy	-6120.91294826	Eh
Two Electron Energy	2602.30285685	Eh
Potential Energy	-2795.40948875	Eh
Kinetic Energy	1395.23986279	Eh
Virial Ratio	2.00353327
Dispersion correction	-0.027322970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.20345	43.70529	-1.49816
y	-6.93923	6.92749	-0.01174
z	4.18540	-2.87481	1.31060
μ [Debye]			5.05958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16962596	Eh
Final Single Point Energy	-1400.19694893
CPCM Dielectric	-0.02573233	Eh
Nuclear Repulsion	2118.44046545	Eh
Dispersion correction	-0.027322970	Eh

Report data

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