ipconazole_RSR_CONF37_water

Title:	ipconazole_RSR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436481
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_CONF37_water
Cl	4.982815	3.393623	-0.469565
O	-2.097289	-1.526214	1.317634
N	-0.627738	-2.868422	-0.866007
N	-0.336396	-3.526066	0.262544
N	1.410575	-3.577787	-1.136132
C	-1.990582	-0.989043	0.017808
C	-3.280238	-0.182884	-0.337524
C	-0.796246	0.006831	-0.144658
C	-2.758427	1.123877	-0.952314
C	-1.428524	1.391236	-0.262456
C	-4.288792	0.014483	0.809595
C	-1.869168	-2.135071	-1.000649
C	0.277105	-0.088369	0.941856
C	-3.841269	0.963209	1.917784
C	-5.629007	0.480920	0.246191
C	1.460116	0.777926	0.618395
C	0.424978	-2.898865	-1.680117
C	1.589306	2.059486	1.145994
C	2.447080	0.325417	-0.254492
C	2.665620	2.871540	0.816843
C	3.531467	1.118940	-0.595380
C	0.893190	-3.928789	0.053328
C	3.629636	2.391464	-0.054297
H	-3.827808	-0.742978	-1.103919
H	-0.313056	-0.203716	-1.107179
H	-3.463215	1.951381	-0.853678
H	-2.591318	0.990384	-2.024172
H	-0.799867	2.088525	-0.817843
H	-1.584024	1.826334	0.728029
H	-4.463909	-0.966349	1.259545
H	-1.902170	-1.746432	-2.017620
H	-2.699741	-2.833803	-0.887075
H	0.622041	-1.118927	1.059787
H	-0.146519	0.210307	1.903003
H	-1.439369	-2.229381	1.418054
H	-4.580471	0.976239	2.721691
H	-2.888505	0.674835	2.359922
H	-3.746490	1.991021	1.560175
H	-5.560142	1.466252	-0.220542
H	-6.377416	0.553137	1.037795
H	-6.014268	-0.212345	-0.504288
H	0.429385	-2.433901	-2.653207
H	0.840532	2.437077	1.831607
H	2.377718	-0.671225	-0.675421
H	2.748426	3.863707	1.239628
H	4.289488	0.745419	-1.270461
H	1.431848	-4.506168	0.787923

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	1.734319
O2	C6	1.410492
O2	H35	0.968187
N3	C17	1.331132
N3	N4	1.338284
N3	C12	1.448130
N4	C22	1.310664
N5	C17	1.314632
N5	C22	1.343765
C6	C7	1.561847
C6	C12	1.537978
C6	C8	1.563521
C7	C11	1.540135
C7	H24	1.095856
C7	C9	1.535538
C8	C13	1.530248
C8	H25	1.097383
C8	C10	1.526509
C9	C10	1.521850
C9	H27	1.092989
C9	H26	1.091429
C10	H28	1.090815
C10	H29	1.092955
C11	C15	1.526815
C11	H30	1.093230
C11	C14	1.525923
C12	H32	1.091319
C12	H31	1.089201
C13	H33	1.093132
C13	C16	1.501536
C13	H34	1.092002
C14	H38	1.092367
C14	H37	1.089222
C14	H36	1.092179
C15	H39	1.092457
C15	H40	1.091773
C15	H41	1.091907
C16	C18	1.391922
C16	C19	1.393124
C17	H42	1.078478
C18	C20	1.387885
C18	H43	1.083191
C19	C21	1.386282
C19	H44	1.084107
C20	H45	1.081665
C20	C23	1.385166
C21	C23	1.386263
C21	H46	1.081595
C22	H47	1.078494

Solvation input


CPCM Dielectric	-0.02824497Eh
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	-1400.15859675	Eh
Nuclear Repulsion	2134.30005439	Eh
Electronic Energy	-3534.45865114	Eh
One Electron Energy	-6152.66639385	Eh
Two Electron Energy	2618.20774270	Eh
Potential Energy	-2795.41712540	Eh
Kinetic Energy	1395.25852865	Eh
Virial Ratio	2.00351194
Dispersion correction	-0.027858450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.03244	42.40979	-1.62265
y	-2.52673	2.52473	-0.00200
z	4.22232	-5.34071	-1.11839
μ [Debye]			5.00920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15859675	Eh
Final Single Point Energy	-1400.1864552
CPCM Dielectric	-0.02824497	Eh
Nuclear Repulsion	2134.30005439	Eh
Dispersion correction	-0.027858450	Eh

Report data

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