ipconazole_RSR_CONF101_water

Title:	ipconazole_RSR_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436518
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_CONF101_water
Cl	5.313173	3.182933	-0.622447
O	-2.018357	-1.194697	1.446253
N	-0.731030	-2.756661	-0.563905
N	0.355398	-2.608786	-1.327888
N	0.760666	-4.063187	0.329849
C	-1.967287	-0.712056	0.118335
C	-3.192871	0.153586	-0.244469
C	-0.760760	0.251172	-0.121176
C	-2.810257	1.521320	0.314513
C	-1.360437	1.677890	-0.136501
C	-4.588696	-0.384143	0.110890
C	-1.918348	-1.956186	-0.763521
C	0.371623	0.090854	0.900693
C	-5.013003	-0.177173	1.562553
C	-5.627646	0.246361	-0.814557
C	1.597755	0.873866	0.521106
C	-0.470838	-3.616807	0.419958
C	1.941989	2.049094	1.181800
C	2.427866	0.433842	-0.509125
C	3.078023	2.768846	0.836137
C	3.567177	1.135765	-0.868783
C	1.218117	-3.407758	-0.752928
C	3.883582	2.302071	-0.188216
H	-3.160806	0.251178	-1.338477
H	-0.347631	0.032583	-1.108795
H	-2.875916	1.532316	1.407488
H	-3.455093	2.325243	-0.042739
H	-1.332516	2.085605	-1.148426
H	-0.803019	2.371761	0.494811
H	-4.598405	-1.462523	-0.084753
H	-1.948110	-1.673987	-1.813729
H	-2.783992	-2.591427	-0.570587
H	0.647836	-0.960815	1.003454
H	0.037046	0.420093	1.887702
H	-2.071509	-0.451506	2.056593
H	-4.346538	-0.660272	2.274703
H	-5.069507	0.882064	1.821239
H	-6.008069	-0.596737	1.722753
H	-5.669130	1.330557	-0.686537
H	-6.626346	-0.143521	-0.610078
H	-5.404702	0.046418	-1.864106
H	-1.200202	-3.905519	1.158980
H	1.321469	2.413382	1.991464
H	2.186240	-0.480109	-1.039255
H	3.329017	3.677586	1.366168
H	4.202282	0.772916	-1.665506
H	2.217267	-3.531735	-1.140313

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	1.734418
O2	C6	1.413831
O2	H35	0.963158
N3	C17	1.332493
N3	N4	1.336362
N3	C12	1.445798
N4	C22	1.308900
N5	C17	1.313003
N5	C22	1.345829
C6	C12	1.525754
C6	C7	1.543703
C6	C8	1.562332
C7	C9	1.526287
C7	H24	1.098820
C7	C11	1.537452
C8	C13	1.533691
C8	H25	1.092634
C8	C10	1.547699
C9	H26	1.095001
C9	C10	1.526403
C9	H27	1.090750
C10	H28	1.091331
C10	H29	1.091204
C11	H30	1.096026
C11	C14	1.526499
C11	C15	1.527549
C12	H32	1.090914
C12	H31	1.087869
C13	H34	1.092944
C13	H33	1.092182
C13	C16	1.503527
C14	H36	1.088447
C14	H38	1.091721
C14	H37	1.091831
C15	H40	1.091431
C15	H41	1.091437
C15	H39	1.092516
C16	C18	1.391465
C16	C19	1.394303
C17	H42	1.077720
C18	C20	1.388560
C18	H43	1.083193
C19	C21	1.385669
C19	H44	1.083848
C20	H45	1.081545
C20	C23	1.384234
C21	C23	1.386922
C21	H46	1.081566
C22	H47	1.078767

Solvation input


CPCM Dielectric	-0.03046325Eh
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	-1400.15849267	Eh
Nuclear Repulsion	2117.50950558	Eh
Electronic Energy	-3517.66799825	Eh
One Electron Energy	-6119.10591898	Eh
Two Electron Energy	2601.43792073	Eh
Potential Energy	-2795.41935619	Eh
Kinetic Energy	1395.26086352	Eh
Virial Ratio	2.00351019
Dispersion correction	-0.027292490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.32613	45.60187	-2.72425
y	-2.91491	3.81791	0.90300
z	4.53420	-4.30966	0.22454
μ [Debye]			7.31729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15849267	Eh
Final Single Point Energy	-1400.18578516
CPCM Dielectric	-0.03046325	Eh
Nuclear Repulsion	2117.50950558	Eh
Dispersion correction	-0.027292490	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License