ipconazole_RSR_CONF25_water

Title:	ipconazole_RSR_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208075
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_RSR_CONF25_water
Cl	5.386578	3.105594	-0.531718
O	-1.878072	-1.302593	1.382545
N	-0.810360	-2.777984	-0.730604
N	0.296412	-2.639134	-1.468232
N	0.590850	-4.228601	0.085435
C	-1.924145	-0.720000	0.098446
C	-3.186084	0.177412	-0.115407
C	-0.692072	0.207690	-0.201126
C	-2.645753	1.604648	-0.020173
C	-1.300513	1.513499	-0.718936
C	-4.394812	-0.104778	0.785595
C	-1.949090	-1.898158	-0.878891
C	0.217292	0.430552	1.015996
C	-5.495094	0.923443	0.527350
C	-4.969424	-1.506294	0.600997
C	1.501397	1.112395	0.638261
C	-0.614378	-3.720383	0.191023
C	1.750750	2.440710	0.967249
C	2.482046	0.415606	-0.067358
C	2.939977	3.063568	0.611217
C	3.674900	1.017825	-0.432624
C	1.102159	-3.525295	-0.941893
C	3.893667	2.343357	-0.087157
H	-3.516332	0.031056	-1.154052
H	-0.073974	-0.247557	-0.977143
H	-2.520595	1.898327	1.028872
H	-3.306515	2.340013	-0.479053
H	-1.456681	1.454158	-1.799298
H	-0.658710	2.378866	-0.542799
H	-4.088298	0.004728	1.831917
H	-1.952305	-1.532608	-1.903777
H	-2.851480	-2.493672	-0.745947
H	0.459939	-0.529589	1.475345
H	-0.293789	1.024409	1.780740
H	-1.876916	-0.609650	2.051084
H	-5.181134	1.940317	0.764397
H	-5.810983	0.909216	-0.519486
H	-6.374411	0.708093	1.137417
H	-4.269961	-2.289875	0.887700
H	-5.261611	-1.678588	-0.438054
H	-5.862789	-1.637587	1.214536
H	-1.370607	-4.021838	0.897420
H	1.010648	3.006464	1.519832
H	2.317116	-0.621859	-0.336881
H	3.115547	4.096167	0.880895
H	4.424754	0.458176	-0.975229
H	2.099755	-3.676905	-1.323809

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	1.734192
O2	C6	1.410832
O2	H35	0.962868
N3	C12	1.446647
N3	N4	1.337280
N3	C17	1.332637
N4	C22	1.308259
N5	C22	1.345912
N5	C17	1.312253
C6	C8	1.571100
C6	C7	1.563193
C6	C12	1.530969
C7	C11	1.533773
C7	C9	1.529062
C7	H24	1.099667
C8	C13	1.535577
C8	C10	1.530838
C8	H25	1.091557
C9	C10	1.518634
C9	H26	1.096543
C9	H27	1.089926
C10	H28	1.093203
C10	H29	1.091694
C11	C14	1.527923
C11	C15	1.525943
C11	H30	1.095779
C12	H32	1.089320
C12	H31	1.088131
C13	C16	1.502172
C13	H34	1.094853
C13	H33	1.091673
C14	H37	1.093551
C14	H38	1.091676
C14	H36	1.090319
C15	H40	1.093017
C15	H41	1.091682
C15	H39	1.088782
C16	C19	1.394663
C16	C18	1.390982
C17	H42	1.077847
C18	C20	1.388874
C18	H43	1.083133
C19	C21	1.385275
C19	H44	1.084517
C20	C23	1.384180
C20	H45	1.081578
C21	C23	1.387170
C21	H46	1.081623
C22	H47	1.078908

Solvation input


CPCM Dielectric	-0.03011987Eh
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	-1400.15777307	Eh
Nuclear Repulsion	2114.58229612	Eh
Electronic Energy	-3514.74006919	Eh
One Electron Energy	-6113.22312076	Eh
Two Electron Energy	2598.48305157	Eh
Potential Energy	-2795.42051125	Eh
Kinetic Energy	1395.26273819	Eh
Virial Ratio	2.00350832
Dispersion correction	-0.026990572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.06632	45.38234	-2.68398
y	-3.41365	4.52029	1.10665
z	4.62694	-4.19770	0.42924
μ [Debye]			7.45949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15777307	Eh
Final Single Point Energy	-1400.18476364
CPCM Dielectric	-0.03011987	Eh
Nuclear Repulsion	2114.58229612	Eh
Dispersion correction	-0.026990572	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License