ipconazole_RSR_CONF6_water

Title:	ipconazole_RSR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436476
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_CONF6_water
Cl	5.179093	0.445237	0.900543
O	-1.303887	0.048588	1.109277
N	-0.206510	-1.994623	-0.573712
N	0.614644	-1.913646	-1.625234
N	1.745059	-2.575198	0.195106
C	-1.833853	-0.144120	-0.182815
C	-3.374991	0.105576	-0.137855
C	-1.267990	0.867551	-1.238403
C	-3.571618	1.443049	-0.851476
C	-2.517359	1.404814	-1.942624
C	-4.056864	0.009257	1.232660
C	-1.595262	-1.596544	-0.633466
C	-0.434643	2.014311	-0.642885
C	-5.529923	0.397432	1.113556
C	-3.960642	-1.382460	1.852856
C	0.962732	1.623800	-0.234299
C	0.483538	-2.385778	0.499826
C	1.880038	1.206840	-1.198312
C	1.391037	1.680022	1.090229
C	3.173999	0.850760	-0.861016
C	2.683337	1.318883	1.450534
C	1.765589	-2.266234	-1.113118
C	3.564016	0.904020	0.467971
H	-3.838181	-0.660826	-0.776267
H	-0.634202	0.344274	-1.958308
H	-3.394380	2.278470	-0.165796
H	-4.580669	1.560494	-1.246903
H	-2.832949	0.712077	-2.727814
H	-2.342819	2.369602	-2.421494
H	-3.581427	0.724942	1.910137
H	-1.938017	-1.738651	-1.657218
H	-2.160146	-2.283331	-0.003324
H	-0.951065	2.486190	0.194857
H	-0.351078	2.782473	-1.415824
H	-0.340994	0.035233	1.071830
H	-6.051472	-0.242414	0.396977
H	-6.035303	0.289350	2.074996
H	-5.665197	1.430798	0.793721
H	-4.501292	-1.416674	2.800790
H	-2.935038	-1.684421	2.058918
H	-4.408890	-2.135319	1.199308
H	0.029853	-2.547244	1.465057
H	1.585186	1.163310	-2.239242
H	0.713480	2.023688	1.863058
H	3.867653	0.532479	-1.627298
H	2.991657	1.366167	2.486150
H	2.658635	-2.312487	-1.715484

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	1.733803
O2	C6	1.409788
O2	H35	0.963713
N3	C17	1.334785
N3	N4	1.336619
N3	C12	1.445915
N4	C22	1.308150
N5	C17	1.311552
N5	C22	1.344370
C6	C8	1.567784
C6	C12	1.539333
C6	C7	1.561882
C7	C9	1.528644
C7	H24	1.099767
C7	C11	1.533799
C8	C13	1.537585
C8	H25	1.092597
C8	C10	1.531503
C9	H26	1.095216
C9	H27	1.090110
C9	C10	1.517738
C10	H28	1.093620
C10	H29	1.091145
C11	C15	1.526689
C11	C14	1.527995
C11	H30	1.094176
C12	H31	1.088919
C12	H32	1.089885
C13	H33	1.091409
C13	C16	1.507348
C13	H34	1.092928
C14	H38	1.090155
C14	H37	1.091539
C14	H36	1.093116
C15	H40	1.088809
C15	H39	1.091811
C15	H41	1.093091
C16	C18	1.394499
C16	C19	1.393191
C17	H42	1.078690
C18	C20	1.383798
C18	H43	1.082759
C19	C21	1.389345
C19	H44	1.083723
C20	C23	1.386058
C20	H45	1.081502
C21	H46	1.081572
C21	C23	1.383162
C22	H47	1.078200

Solvation input


CPCM Dielectric	-0.02629956Eh
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	-1400.15560274	Eh
Nuclear Repulsion	2208.24731566	Eh
Electronic Energy	-3608.40291840	Eh
One Electron Energy	-6300.88995025	Eh
Two Electron Energy	2692.48703185	Eh
Potential Energy	-2795.42933107	Eh
Kinetic Energy	1395.27372833	Eh
Virial Ratio	2.00349886
Dispersion correction	-0.029977826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.94669	46.70940	-2.23730
y	3.90630	-3.25488	0.65142
z	-1.24667	0.64303	-0.60364
μ [Debye]			6.11841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15560274	Eh
Final Single Point Energy	-1400.18558057
CPCM Dielectric	-0.02629956	Eh
Nuclear Repulsion	2208.24731566	Eh
Dispersion correction	-0.029977826	Eh

Report data

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