ipconazole_RSR_CONF58_water

Title:	ipconazole_RSR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436477
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF58_water
Cl	5.359191	3.094272	-1.019748
O	-2.181142	-0.040558	2.153643
N	-0.924067	-2.741916	0.072914
N	-1.574159	-3.153983	-1.017979
N	0.612574	-3.620803	-1.193243
C	-1.813364	-0.538134	0.879355
C	-2.878310	-0.220128	-0.207857
C	-0.551409	0.182332	0.357444
C	-2.404629	1.110823	-0.853337
C	-1.106231	1.506907	-0.147706
C	-4.344988	-0.155230	0.249014
C	-1.575579	-2.034299	1.149329
C	0.586338	0.304373	1.368490
C	-5.250371	0.072042	-0.960728
C	-4.830483	-1.396273	0.991393
C	1.785354	0.996121	0.784661
C	0.373567	-3.024535	-0.050775
C	2.053068	2.330867	1.073610
C	2.645487	0.327174	-0.083606
C	3.145346	2.985765	0.522964
C	3.743379	0.962023	-0.643792
C	-0.614810	-3.670573	-1.742153
C	3.984414	2.291372	-0.332470
H	-2.815462	-1.011527	-0.960155
H	-0.188061	-0.369013	-0.519055
H	-3.155167	1.897947	-0.766845
H	-2.226487	0.969803	-1.920262
H	-0.412255	2.031938	-0.803882
H	-1.305185	2.182449	0.691841
H	-4.464152	0.708455	0.915100
H	-2.507379	-2.547781	1.375009
H	-0.936893	-2.141784	2.027142
H	0.884594	-0.685075	1.727159
H	0.240015	0.855654	2.244042
H	-2.485053	0.868883	2.065036
H	-6.289349	0.193014	-0.648769
H	-4.980952	0.960055	-1.533313
H	-5.210448	-0.782022	-1.641695
H	-4.330370	-1.538027	1.947406
H	-4.686336	-2.299248	0.393295
H	-5.899289	-1.317141	1.200238
H	1.098255	-2.805612	0.717762
H	1.400831	2.875446	1.745405
H	2.465829	-0.712963	-0.330965
H	3.337214	4.022438	0.764246
H	4.403395	0.423717	-1.310379
H	-0.811246	-4.110331	-2.707204

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	1.734074
O2	H35	0.962962
O2	C6	1.416564
N3	C17	1.333802
N3	N4	1.335090
N3	C12	1.443558
N4	C22	1.308298
N5	C17	1.310684
N5	C22	1.345456
C6	C12	1.538810
C6	C7	1.554756
C6	C8	1.544018
C7	C11	1.537559
C7	H24	1.093716
C7	C9	1.553206
C8	C13	1.526950
C8	H25	1.097385
C8	C10	1.522335
C9	H26	1.091033
C9	H27	1.090848
C9	C10	1.529913
C10	H29	1.095801
C10	H28	1.089875
C11	H30	1.097188
C11	C14	1.528020
C11	C15	1.525457
C12	H32	1.090884
C12	H31	1.087587
C13	H33	1.093896
C13	C16	1.502335
C13	H34	1.091074
C14	H36	1.091526
C14	H37	1.090416
C14	H38	1.093039
C15	H39	1.088195
C15	H41	1.091890
C15	H40	1.092641
C16	C19	1.393272
C16	C18	1.391657
C17	H42	1.078772
C18	C20	1.387506
C18	H43	1.083184
C19	C21	1.386437
C19	H44	1.084135
C20	H45	1.081537
C20	C23	1.384913
C21	C23	1.386430
C21	H46	1.081542
C22	H47	1.078563

Solvation input


CPCM Dielectric	-0.02979202Eh
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	-1400.15801663	Eh
Nuclear Repulsion	2120.86557517	Eh
Electronic Energy	-3521.02359180	Eh
One Electron Energy	-6125.53832671	Eh
Two Electron Energy	2604.51473491	Eh
Potential Energy	-2795.42407256	Eh
Kinetic Energy	1395.26605593	Eh
Virial Ratio	2.00350611
Dispersion correction	-0.027488327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.01063	42.70537	-1.30526
y	-6.25257	7.09148	0.83890
z	5.68655	-4.54998	1.13656
μ [Debye]			4.88874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15801663	Eh
Final Single Point Energy	-1400.18550495
CPCM Dielectric	-0.02979202	Eh
Nuclear Repulsion	2120.86557517	Eh
Dispersion correction	-0.027488327	Eh

Report data

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