ipconazole_RRS_CONF19_water

Title:	ipconazole_RRS_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208310
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF19_water
Cl	5.067581	1.251570	1.538167
O	-0.865257	0.239505	1.157117
N	-0.494861	-2.000656	-0.523964
N	-0.135401	-2.538564	-1.694619
N	1.329470	-3.108258	-0.096593
C	-1.693224	0.167359	0.021745
C	-3.139333	0.686332	0.262031
C	-1.248835	1.118479	-1.110328
C	-3.678627	0.939028	-1.157003
C	-2.445262	1.134724	-2.058661
C	-4.094104	-0.129774	1.139559
C	-1.761352	-1.313183	-0.362216
C	0.076701	0.893929	-1.828547
C	-3.551945	-0.403354	2.539747
C	-5.434719	0.595098	1.252362
C	1.313262	0.989496	-0.974957
C	0.387070	-2.350197	0.413319
C	1.525909	2.061622	-0.108908
C	2.306375	0.020836	-1.062726
C	2.672887	2.150941	0.663663
C	3.462973	0.089404	-0.299262
C	0.962913	-3.181411	-1.388995
C	3.633280	1.155222	0.566186
H	-3.012549	1.660534	0.756125
H	-1.205234	2.111706	-0.642021
H	-4.336651	1.807078	-1.179672
H	-4.278560	0.089934	-1.494991
H	-2.361394	0.326196	-2.789941
H	-2.485161	2.062482	-2.629690
H	-4.290918	-1.090924	0.649591
H	-2.307030	-1.448199	-1.293645
H	-2.316257	-1.856409	0.402588
H	0.141053	1.657551	-2.611404
H	0.068533	-0.061486	-2.355201
H	-0.709721	1.166367	1.368086
H	-3.299886	0.528214	3.051546
H	-4.304519	-0.914492	3.143115
H	-2.659926	-1.027530	2.539563
H	-5.920811	0.723925	0.284825
H	-5.308711	1.586715	1.695005
H	-6.124424	0.037400	1.888531
H	0.300711	-2.056791	1.445703
H	0.791062	2.853489	-0.027423
H	2.183444	-0.810037	-1.745390
H	2.814379	2.988761	1.332905
H	4.215409	-0.683176	-0.381454
H	1.518978	-3.732751	-2.131109

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	1.735295
O2	C6	1.407055
O2	H35	0.963209
N3	C12	1.450097
N3	N4	1.337531
N3	C17	1.333597
N4	C22	1.308798
N5	C22	1.345369
N5	C17	1.312549
C6	C7	1.555089
C6	C8	1.543924
C6	C12	1.531036
C7	C9	1.538945
C7	C11	1.532211
C7	H24	1.099669
C8	C10	1.526773
C8	C13	1.524240
C8	H25	1.098960
C9	C10	1.540284
C9	H27	1.093214
C9	H26	1.089505
C10	H28	1.093399
C10	H29	1.090138
C11	C15	1.528206
C11	C14	1.526207
C11	H30	1.096637
C12	H32	1.089926
C12	H31	1.087913
C13	C16	1.505600
C13	H33	1.095502
C13	H34	1.090985
C14	H36	1.092379
C14	H37	1.091642
C14	H38	1.088712
C15	H40	1.093213
C15	H41	1.091527
C15	H39	1.090417
C16	C18	1.394530
C16	C19	1.390064
C17	H42	1.076737
C18	C20	1.385786
C18	H43	1.083371
C19	C21	1.387551
C19	H44	1.082355
C20	C23	1.386836
C20	H45	1.081595
C21	C23	1.383464
C21	H46	1.081571
C22	H47	1.078850

Solvation input


CPCM Dielectric	-0.02986206Eh
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	-1400.15358408	Eh
Nuclear Repulsion	2188.62369865	Eh
Electronic Energy	-3588.77728273	Eh
One Electron Energy	-6261.49349519	Eh
Two Electron Energy	2672.71621245	Eh
Potential Energy	-2795.41678033	Eh
Kinetic Energy	1395.26319625	Eh
Virial Ratio	2.00350499
Dispersion correction	-0.029318966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28810	44.56335	-2.72475
y	3.66927	-2.01877	1.65051
z	-2.60841	2.29226	-0.31615
μ [Debye]			8.13708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15358408	Eh
Final Single Point Energy	-1400.18290305
CPCM Dielectric	-0.02986206	Eh
Nuclear Repulsion	2188.62369865	Eh
Dispersion correction	-0.029318966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License