ipconazole_RRS_CONF21_water

Title:	ipconazole_RRS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436618
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_RRS_CONF21_water
Cl	5.056797	1.178873	1.629160
O	-0.844656	0.130496	1.170248
N	-0.499599	-1.974383	-0.687775
N	-0.153199	-2.413088	-1.903147
N	1.326013	-3.117186	-0.372664
C	-1.685858	0.146806	0.042248
C	-3.129635	0.647172	0.335350
C	-1.252062	1.183369	-1.017223
C	-3.681495	1.005432	-1.056044
C	-2.456474	1.270340	-1.951387
C	-4.077797	-0.230576	1.159105
C	-1.762173	-1.298996	-0.454783
C	0.069794	1.019036	-1.758997
C	-3.524974	-0.602438	2.531965
C	-5.417559	0.483005	1.334445
C	1.308582	1.065077	-0.904801
C	0.390352	-2.402056	0.207442
C	2.298842	0.099461	-1.042184
C	1.523147	2.089184	0.017409
C	3.453347	0.123030	-0.272388
C	2.668010	2.133163	0.796918
C	0.946640	-3.080680	-1.662477
C	3.624553	1.139860	0.649814
H	-2.995572	1.581585	0.899206
H	-1.205881	2.137097	-0.473009
H	-4.339798	1.872071	-1.006905
H	-4.283788	0.183517	-1.451369
H	-2.377353	0.520685	-2.743313
H	-2.501639	2.239351	-2.448807
H	-4.276888	-1.154736	0.603463
H	-2.320419	-1.359306	-1.386414
H	-2.306930	-1.900379	0.273035
H	0.123656	1.836133	-2.486669
H	0.065153	0.102225	-2.350221
H	-0.692916	1.038592	1.453408
H	-2.623364	-1.209783	2.479991
H	-3.285802	0.291421	3.112729
H	-4.266723	-1.170252	3.097022
H	-5.286693	1.441356	1.843779
H	-6.100652	-0.117942	1.937360
H	-5.913769	0.678706	0.383522
H	0.314407	-2.196817	1.261757
H	2.176947	-0.693662	-1.768570
H	0.790263	2.877765	0.139212
H	4.203299	-0.646702	-0.394424
H	2.809971	2.934659	1.509089
H	1.493360	-3.569317	-2.453905

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	1.735501
O2	H35	0.963246
O2	C6	1.407221
N3	C17	1.332790
N3	N4	1.337753
N3	C12	1.450698
N4	C22	1.308911
N5	C17	1.312782
N5	C22	1.344944
C6	C12	1.530754
C6	C7	1.555881
C6	C8	1.544384
C7	H24	1.099561
C7	C9	1.539116
C7	C11	1.532327
C8	H25	1.099044
C8	C10	1.526707
C8	C13	1.524643
C9	H26	1.089422
C9	C10	1.540290
C9	H27	1.092970
C10	H28	1.093339
C10	H29	1.090160
C11	H30	1.096561
C11	C14	1.525988
C11	C15	1.528039
C12	H32	1.090019
C12	H31	1.087756
C13	H33	1.095470
C13	C16	1.505446
C13	H34	1.090922
C14	H37	1.092462
C14	H36	1.088334
C14	H38	1.091739
C15	H39	1.093153
C15	H41	1.090311
C15	H40	1.091449
C16	C19	1.394742
C16	C18	1.389929
C17	H42	1.076787
C18	C20	1.387812
C18	H43	1.082377
C19	H44	1.083427
C19	C21	1.385742
C20	C23	1.383370
C20	H45	1.081577
C21	C23	1.386818
C21	H46	1.081543
C22	H47	1.078901

Solvation input


CPCM Dielectric	-0.02976590Eh
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	-1400.15379965	Eh
Nuclear Repulsion	2187.47327913	Eh
Electronic Energy	-3587.62707879	Eh
One Electron Energy	-6259.18876816	Eh
Two Electron Energy	2671.56168938	Eh
Potential Energy	-2795.41649296	Eh
Kinetic Energy	1395.26269331	Eh
Virial Ratio	2.00350551
Dispersion correction	-0.029270037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.17186	44.44632	-2.72554
y	3.61023	-1.95385	1.65638
z	-2.05722	1.89499	-0.16223
μ [Debye]			8.11725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15379965	Eh
Final Single Point Energy	-1400.18306969
CPCM Dielectric	-0.0297659	Eh
Nuclear Repulsion	2187.47327913	Eh
Dispersion correction	-0.029270037	Eh

Report data

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