ipconazole_RRR_CONF121_water

Title:	ipconazole_RRR_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208397
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_CONF121_water
Cl	6.045052	1.461361	-0.520425
O	-2.457126	-0.761706	-1.347994
N	-2.728951	1.534374	0.293929
N	-1.900991	2.516590	0.664238
N	-3.266252	3.224251	-0.968068
C	-1.859681	-0.771100	-0.063957
C	-1.819266	-2.183150	0.584377
C	-0.376923	-0.437271	-0.311086
C	-0.471608	-2.800816	0.141720
C	0.160088	-1.781085	-0.808776
C	-3.061827	-3.065694	0.349970
C	-2.630655	0.196403	0.839035
C	0.378173	0.038558	0.941008
C	-3.087512	-3.816585	-0.983078
C	-3.203867	-4.072265	1.488525
C	1.800552	0.394877	0.615910
C	-3.526759	1.970374	-0.679308
C	2.081298	1.554121	-0.106180
C	2.865684	-0.420367	0.985120
C	3.378402	1.890424	-0.458695
C	4.173551	-0.101110	0.644139
C	-2.261963	3.501276	-0.117242
C	4.417235	1.053168	-0.080283
H	-1.773834	-2.010975	1.665520
H	-0.293473	0.344327	-1.072683
H	-0.584829	-3.777152	-0.327957
H	0.170439	-2.957235	1.010182
H	1.250236	-1.827412	-0.814956
H	-0.166032	-1.958275	-1.835096
H	-3.950593	-2.421727	0.390096
H	-2.182131	0.274016	1.826812
H	-3.646852	-0.176025	0.989285
H	0.358210	-0.725460	1.723253
H	-0.111326	0.922037	1.352651
H	-3.340393	-1.143478	-1.291987
H	-4.077424	-4.245891	-1.149511
H	-2.853883	-3.191087	-1.844043
H	-2.380051	-4.647977	-0.986023
H	-2.326719	-4.721150	1.550711
H	-4.074807	-4.713682	1.340923
H	-3.318415	-3.575452	2.453489
H	-4.293296	1.363232	-1.132097
H	1.273099	2.213890	-0.400208
H	2.679562	-1.325320	1.550952
H	3.573259	2.794167	-1.019892
H	4.986553	-0.749688	0.940840
H	-1.783929	4.466906	-0.061460

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	1.734974
O2	C6	1.416256
O2	H35	0.963871
N3	C12	1.448092
N3	N4	1.336935
N3	C17	1.331835
N4	C22	1.307906
N5	C22	1.345081
N5	C17	1.312804
C6	C7	1.554302
C6	C8	1.539833
C6	C12	1.531619
C7	C9	1.547139
C7	C11	1.542008
C7	H24	1.095709
C8	C13	1.537635
C8	C10	1.530331
C8	H25	1.094481
C9	C10	1.530468
C9	H27	1.091292
C9	H26	1.089333
C10	H29	1.091368
C10	H28	1.091149
C11	C14	1.530201
C11	C15	1.526325
C11	H30	1.098275
C12	H32	1.092673
C12	H31	1.087613
C13	C16	1.501937
C13	H33	1.093631
C13	H34	1.090685
C14	H36	1.091755
C14	H38	1.091660
C14	H37	1.089537
C15	H39	1.092844
C15	H40	1.091668
C15	H41	1.091375
C16	C18	1.394302
C16	C19	1.391203
C17	H42	1.077598
C18	C20	1.385585
C18	H43	1.083943
C19	C21	1.388780
C19	H44	1.083396
C20	C23	1.386855
C20	H45	1.081509
C21	C23	1.384387
C21	H46	1.081507
C22	H47	1.078920

Solvation input


CPCM Dielectric	-0.03399535Eh
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	-1400.15570139	Eh
Nuclear Repulsion	2111.73096981	Eh
Electronic Energy	-3511.88667120	Eh
One Electron Energy	-6107.52721938	Eh
Two Electron Energy	2595.64054819	Eh
Potential Energy	-2795.41352102	Eh
Kinetic Energy	1395.25781963	Eh
Virial Ratio	2.00351038
Dispersion correction	-0.026962911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.44653	31.63964	-1.80689
y	-31.95890	29.51449	-2.44441
z	5.20207	-3.94633	1.25573
μ [Debye]			8.35972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15570139	Eh
Final Single Point Energy	-1400.1826643
CPCM Dielectric	-0.03399535	Eh
Nuclear Repulsion	2111.73096981	Eh
Dispersion correction	-0.026962911	Eh

Report data

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