ipconazole_RSS_CONF46_octanol

Title:	ipconazole_RSS_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208010
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_RSS_CONF46_octanol
Cl	5.459759	-2.993378	0.502118
O	-1.818658	1.284298	-1.705383
N	-1.046913	2.766222	0.741317
N	-0.556143	3.396093	-0.329474
N	0.584710	3.979986	1.498405
C	-1.848340	0.723438	-0.416643
C	-2.933644	-0.367022	-0.391917
C	-0.563047	-0.056934	-0.016554
C	-2.598319	-1.176016	0.856435
C	-1.060633	-1.185120	0.916009
C	-4.395613	0.081955	-0.578800
C	-2.140130	1.824161	0.619547
C	0.211344	-0.591453	-1.229028
C	-5.144781	0.398750	0.714078
C	-5.172266	-0.977514	-1.357865
C	1.518726	-1.209475	-0.819530
C	-0.354566	3.120852	1.822926
C	2.584776	-0.396544	-0.435241
C	1.706300	-2.587814	-0.788552
C	3.795671	-0.932273	-0.029078
C	2.911720	-3.146217	-0.383552
C	0.420788	4.112241	0.171230
C	3.948038	-2.310581	-0.004558
H	-2.690168	-0.997824	-1.257149
H	0.124009	0.596940	0.528212
H	-3.014554	-2.183495	0.821197
H	-3.011354	-0.706587	1.751681
H	-0.702836	-1.049385	1.937255
H	-0.671302	-2.151083	0.589516
H	-4.385250	0.989549	-1.192999
H	-2.299755	1.406805	1.612766
H	-3.037579	2.378814	0.339844
H	0.414245	0.224359	-1.925358
H	-0.390858	-1.324139	-1.772905
H	-1.269110	2.082571	-1.688034
H	-6.131986	0.804322	0.483791
H	-4.642838	1.132454	1.344887
H	-5.300469	-0.497405	1.318396
H	-6.209902	-0.675126	-1.513882
H	-5.188145	-1.931879	-0.825216
H	-4.732264	-1.155643	-2.340831
H	-0.566580	2.735642	2.808003
H	2.475795	0.681888	-0.458641
H	0.902456	-3.247963	-1.091505
H	4.609891	-0.281464	0.260381
H	3.035582	-4.220793	-0.368014
H	1.033490	4.751601	-0.444951

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	1.734426
O2	C6	1.405808
O2	H35	0.969301
N3	C12	1.448251
N3	N4	1.335734
N3	C17	1.332286
N4	C22	1.310712
N5	C22	1.343784
N5	C17	1.313646
C6	C8	1.555966
C6	C12	1.539618
C6	C7	1.538700
C7	C11	1.540733
C7	C9	1.524892
C7	H24	1.098098
C8	C10	1.545985
C8	C13	1.534759
C8	H25	1.093786
C9	C10	1.538867
C9	H27	1.091983
C9	H26	1.090645
C10	H29	1.091449
C10	H28	1.090590
C11	C14	1.527464
C11	C15	1.527287
C11	H30	1.095936
C12	H32	1.091462
C12	H31	1.089105
C13	C16	1.502960
C13	H34	1.093288
C13	H33	1.091601
C14	H38	1.092031
C14	H36	1.091831
C14	H37	1.090041
C15	H40	1.093060
C15	H39	1.092002
C15	H41	1.091583
C16	C18	1.394632
C16	C19	1.391389
C17	H42	1.078755
C18	C20	1.385006
C18	H43	1.084177
C19	C21	1.388840
C19	H44	1.083394
C20	C23	1.386921
C20	H45	1.081801
C21	C23	1.384153
C21	H46	1.081803
C22	H47	1.078825

Solvation input


CPCM Dielectric	-0.02533168Eh
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	-1400.16959980	Eh
Nuclear Repulsion	2106.80134352	Eh
Electronic Energy	-3506.97094332	Eh
One Electron Energy	-6097.55541356	Eh
Two Electron Energy	2590.58447024	Eh
Potential Energy	-2795.40624787	Eh
Kinetic Energy	1395.23664807	Eh
Virial Ratio	2.00353557
Dispersion correction	-0.026276816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.35602	44.58069	-1.77533
y	1.76585	-2.06629	-0.30044
z	-1.70228	2.48619	0.78391
μ [Debye]			4.99163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1695998	Eh
Final Single Point Energy	-1400.19587662
CPCM Dielectric	-0.02533168	Eh
Nuclear Repulsion	2106.80134352	Eh
Dispersion correction	-0.026276816	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License