ipconazole_RSR_CONF63_octanol

Title:	ipconazole_RSR_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208142
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_CONF63_octanol
Cl	5.087251	4.606085	-0.167230
O	-0.622252	-1.723707	1.283596
N	-1.587535	-3.363401	-0.958299
N	-1.606752	-4.168530	0.108915
N	-3.229332	-4.736764	-1.316327
C	-0.809899	-1.191646	-0.003881
C	-2.180441	-0.446234	-0.232199
C	0.289242	-0.130788	-0.277617
C	-1.786194	0.943243	-0.768522
C	-0.369348	0.788233	-1.300404
C	-3.145668	-0.376939	0.962064
C	-0.615199	-2.299896	-1.057675
C	0.724540	0.616132	0.994686
C	-4.293453	0.589343	0.665260
C	-3.755870	-1.729470	1.322731
C	1.806926	1.620055	0.716308
C	-2.562107	-3.713113	-1.798225
C	1.536210	2.983787	0.650701
C	3.119128	1.203023	0.499106
C	2.534529	3.909187	0.378723
C	4.130912	2.109829	0.225885
C	-2.609260	-4.973822	-0.147271
C	3.827670	3.461581	0.167543
H	-2.724997	-0.962485	-1.033762
H	1.180888	-0.613961	-0.693094
H	-1.792625	1.678479	0.041252
H	-2.482233	1.310940	-1.523286
H	-0.377210	0.318241	-2.287335
H	0.149351	1.740356	-1.420878
H	-2.599780	0.005425	1.831883
H	0.376121	-2.743704	-0.949797
H	-0.685654	-1.892315	-2.064519
H	1.093336	-0.105317	1.724343
H	-0.125442	1.119103	1.462122
H	-0.971567	-2.625157	1.321627
H	-3.957681	1.611240	0.490178
H	-4.859422	0.270917	-0.214556
H	-4.991720	0.623588	1.503863
H	-4.284191	-2.159348	0.467462
H	-4.486764	-1.617535	2.126562
H	-3.028941	-2.460183	1.666306
H	-2.739963	-3.208493	-2.734897
H	0.527304	3.340657	0.820975
H	3.365456	0.148686	0.550747
H	2.301530	4.964823	0.336088
H	5.143731	1.764648	0.066139
H	-2.896972	-5.759733	0.533458

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	1.734505
O2	C6	1.405666
O2	H35	0.967512
N3	C12	1.444422
N3	N4	1.336992
N3	C17	1.333253
N4	C22	1.311163
N5	C22	1.344387
N5	C17	1.313498
C6	C7	1.576754
C6	C8	1.551922
C6	C12	1.541625
C7	C9	1.540688
C7	C11	1.537117
C7	H24	1.097980
C8	C13	1.538223
C8	C10	1.524609
C8	H25	1.095952
C9	C10	1.521308
C9	H26	1.093777
C9	H27	1.090569
C10	H28	1.093155
C10	H29	1.090917
C11	C14	1.529446
C11	C15	1.527013
C11	H30	1.095802
C12	H31	1.091475
C12	H32	1.088495
C13	C16	1.502303
C13	H34	1.092678
C13	H33	1.090366
C14	H37	1.093523
C14	H38	1.091790
C14	H36	1.089803
C15	H39	1.093345
C15	H40	1.092190
C15	H41	1.086467
C16	C19	1.393903
C16	C18	1.391890
C17	H42	1.078716
C18	C20	1.388156
C18	H43	1.083624
C19	C21	1.385877
C19	H44	1.083961
C20	C23	1.384616
C20	H45	1.081884
C21	C23	1.386576
C21	H46	1.081883
C22	H47	1.078808

Solvation input


CPCM Dielectric	-0.02541836Eh
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	-1400.16905512	Eh
Nuclear Repulsion	2094.08668821	Eh
Electronic Energy	-3494.25574333	Eh
One Electron Energy	-6072.13483283	Eh
Two Electron Energy	2577.87908949	Eh
Potential Energy	-2795.39314129	Eh
Kinetic Energy	1395.22408617	Eh
Virial Ratio	2.00354421
Dispersion correction	-0.027179003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.04337	33.64183	-0.40154
y	-11.13633	11.24616	0.10983
z	2.23626	-3.26971	-1.03345
μ [Debye]			2.83192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16905512	Eh
Final Single Point Energy	-1400.19623412
CPCM Dielectric	-0.02541836	Eh
Nuclear Repulsion	2094.08668821	Eh
Dispersion correction	-0.027179003	Eh

Report data

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