ipconazole_RSR_CONF18_gas

Title:	ipconazole_RSR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436591
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_CONF18_gas
Cl	5.314298	3.171738	-0.677762
O	-1.936712	-1.176504	1.506068
N	-0.814466	-2.818610	-0.686901
N	-0.362559	-3.253241	0.493260
N	0.987955	-3.947334	-1.145901
C	-1.914061	-0.761391	0.169156
C	-3.143794	0.170459	-0.077170
C	-0.651141	0.102285	-0.193474
C	-2.547458	1.578275	-0.101492
C	-1.219677	1.382943	-0.810995
C	-4.334974	-0.000148	0.873617
C	-1.989334	-1.975250	-0.774402
C	0.248992	0.389667	1.016700
C	-5.401782	1.054071	0.578659
C	-4.963914	-1.388372	0.794106
C	1.515719	1.090960	0.615222
C	0.006566	-3.241465	-1.653612
C	1.711956	2.444693	0.863422
C	2.529834	0.394954	-0.039282
C	2.873394	3.093397	0.470166
C	3.696508	1.023568	-0.439532
C	0.718993	-3.924863	0.170706
C	3.860448	2.376276	-0.182910
H	-3.514246	-0.031395	-1.094098
H	-0.031075	-0.417552	-0.931109
H	-2.393902	1.940566	0.920745
H	-3.189238	2.301437	-0.605110
H	-1.396799	1.242487	-1.881692
H	-0.540810	2.232227	-0.721965
H	-3.981651	0.155381	1.896517
H	-2.057307	-1.638081	-1.809538
H	-2.875217	-2.575269	-0.559808
H	0.512800	-0.547104	1.511455
H	-0.290398	0.982638	1.758519
H	-1.324609	-1.919497	1.612671
H	-5.041691	2.069369	0.743017
H	-5.751573	0.988612	-0.454973
H	-6.269383	0.912940	1.224842
H	-5.282503	-1.620833	-0.226121
H	-5.851464	-1.445246	1.426125
H	-4.282769	-2.167129	1.130785
H	-0.147432	-3.016416	-2.697742
H	0.945349	3.009084	1.380967
H	2.411791	-0.664874	-0.236941
H	3.008958	4.146747	0.673218
H	4.474984	0.466817	-0.942725
H	1.330169	-4.412727	0.913397

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	1.729543
O2	C6	1.400059
O2	H35	0.968542
N3	C17	1.336948
N3	N4	1.336377
N3	C12	1.448871
N4	C22	1.313344
N5	C17	1.311162
N5	C22	1.343986
C6	C12	1.539292
C6	C7	1.562455
C6	C8	1.572388
C7	C11	1.533627
C7	C9	1.529102
C7	H24	1.100964
C8	C13	1.535366
C8	H25	1.094905
C8	C10	1.531225
C9	C10	1.518075
C9	H27	1.090172
C9	H26	1.095355
C10	H28	1.094300
C10	H29	1.090903
C11	H30	1.093321
C11	C14	1.528547
C11	C15	1.526124
C12	H32	1.091266
C12	H31	1.090784
C13	H33	1.091750
C13	C16	1.502529
C13	H34	1.092177
C14	H36	1.089729
C14	H38	1.090964
C14	H37	1.093176
C15	H41	1.088014
C15	H40	1.091067
C15	H39	1.093801
C16	C19	1.393280
C16	C18	1.390218
C17	H42	1.079152
C18	C20	1.387229
C18	H43	1.083548
C19	C21	1.384371
C19	H44	1.084545
C20	H45	1.081274
C20	C23	1.383852
C21	C23	1.386561
C21	H46	1.081295
C22	H47	1.078488

Total SCF energy

	Value	Units
Total Energy	-1400.14409262	Eh
Nuclear Repulsion	2115.08766644	Eh
Electronic Energy	-3515.23175906	Eh
One Electron Energy	-6114.19159152	Eh
Two Electron Energy	2598.95983246	Eh
Potential Energy	-2795.39475468	Eh
Kinetic Energy	1395.25066206	Eh
Virial Ratio	2.00350721
Dispersion correction	-0.026745858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.43489	45.20172	-1.23317
y	-4.27611	4.25731	-0.01880
z	3.78551	-4.28989	-0.50438
μ [Debye]			3.38687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14409262	Eh
Final Single Point Energy	-1400.17083848
Nuclear Repulsion	2115.08766644	Eh
Dispersion correction	-0.026745858	Eh

Report data

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