ipconazole_RRR_CONF1_water

Title:	ipconazole_RRR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208404
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_RRR_CONF1_water
Cl	6.809891	-0.207701	0.065015
O	-1.589848	-0.024947	-1.686514
N	-3.347363	1.509509	0.130665
N	-3.981193	1.393775	-1.042254
N	-5.463852	1.541350	0.629031
C	-1.396777	0.047638	-0.290301
C	-2.054457	-1.108419	0.548182
C	0.113925	-0.094719	-0.022190
C	-0.894355	-1.787639	1.293164
C	0.187906	-0.718405	1.363538
C	-2.995649	-2.054228	-0.211427
C	-1.906314	1.410048	0.214747
C	0.955282	1.164677	-0.232106
C	-2.294845	-3.034548	-1.148765
C	-3.871020	-2.822202	0.775926
C	2.424193	0.859084	-0.163060
C	-4.242835	1.585330	1.112111
C	3.155896	1.087999	0.998243
C	3.081245	0.293669	-1.253986
C	4.503130	0.764389	1.078921
C	4.426422	-0.036675	-1.194892
C	-5.243321	1.417793	-0.690788
C	5.126938	0.201780	-0.022396
H	-2.672758	-0.634672	1.319124
H	0.464560	-0.852781	-0.735085
H	-0.510603	-2.642540	0.731353
H	-1.193508	-2.159684	2.273604
H	-0.044611	0.023790	2.134929
H	1.173678	-1.122529	1.595114
H	-3.670962	-1.437838	-0.815355
H	-1.474551	2.226417	-0.365443
H	-1.638816	1.567919	1.259062
H	0.709087	1.916811	0.521677
H	0.720732	1.602356	-1.206401
H	-2.495828	0.248844	-1.891341
H	-3.028542	-3.556044	-1.766547
H	-1.592564	-2.542218	-1.819495
H	-1.745944	-3.800754	-0.597888
H	-4.449930	-2.147162	1.409795
H	-3.274787	-3.461086	1.432113
H	-4.579607	-3.467756	0.253290
H	-3.967395	1.682019	2.150690
H	2.670461	1.528239	1.860831
H	2.536446	0.107763	-2.172225
H	5.054910	0.951434	1.990243
H	4.919688	-0.472465	-2.053295
H	-6.034764	1.347198	-1.420488

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	1.734257
O2	C6	1.411367
O2	H35	0.968357
N3	C12	1.446922
N3	N4	1.338235
N3	C17	1.330735
N4	C22	1.310371
N5	C22	1.343809
N5	C17	1.313843
C6	C7	1.572280
C6	C8	1.540899
C6	C12	1.539761
C7	C9	1.536937
C7	C11	1.535384
C7	H24	1.095940
C8	C13	1.529060
C8	C10	1.521414
C8	H25	1.098099
C9	C10	1.522991
C9	H26	1.092590
C9	H27	1.090492
C10	H28	1.095428
C10	H29	1.090271
C11	C15	1.526737
C11	C14	1.526681
C11	H30	1.095771
C12	H31	1.090641
C12	H32	1.089528
C13	C16	1.501950
C13	H34	1.093539
C13	H33	1.092935
C14	H36	1.091753
C14	H38	1.091709
C14	H37	1.088791
C15	H40	1.092817
C15	H39	1.092065
C15	H41	1.091780
C16	C19	1.393388
C16	C18	1.391552
C17	H42	1.078824
C18	C20	1.387902
C18	H43	1.083290
C19	C21	1.386406
C19	H44	1.083757
C20	C23	1.385123
C20	H45	1.081644
C21	C23	1.386481
C21	H46	1.081702
C22	H47	1.078808

Solvation input


CPCM Dielectric	-0.03011625Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16087381	Eh
Nuclear Repulsion	2091.89445496	Eh
Electronic Energy	-3492.05532877	Eh
One Electron Energy	-6067.67348222	Eh
Two Electron Energy	2575.61815345	Eh
Potential Energy	-2795.42167669	Eh
Kinetic Energy	1395.26080288	Eh
Virial Ratio	2.00351194
Dispersion correction	-0.026793590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.95644	31.72786	-0.22858
y	-14.19868	14.63764	0.43897
z	3.63484	-2.37381	1.26103
μ [Debye]			3.44330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16087381	Eh
Final Single Point Energy	-1400.1876674
CPCM Dielectric	-0.03011625	Eh
Nuclear Repulsion	2091.89445496	Eh
Dispersion correction	-0.026793590	Eh

Report data

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