ipconazole_RSR_CONF214_water

Title:	ipconazole_RSR_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208082
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_CONF214_water
Cl	5.637844	2.648452	-1.187726
O	-2.436012	0.609709	1.774436
N	-0.992251	-2.629851	0.755286
N	0.319350	-2.767832	0.542457
N	-0.822271	-4.332780	-0.588252
C	-1.820765	-0.250662	0.835773
C	-2.752994	-0.384327	-0.375680
C	-0.569536	0.399137	0.209373
C	-2.601174	0.973921	-1.062697
C	-1.109824	1.316433	-0.909007
C	-4.184519	-0.894347	-0.137786
C	-1.538566	-1.571334	1.571517
C	0.337724	1.105612	1.217872
C	-5.180862	0.165759	0.322362
C	-4.706863	-1.575166	-1.401289
C	1.656059	1.501537	0.616297
C	-1.653911	-3.565366	0.073413
C	2.648531	0.545948	0.404538
C	1.919406	2.816062	0.245015
C	3.871757	0.887165	-0.149697
C	3.137240	3.178322	-0.314886
C	0.368643	-3.796758	-0.264239
C	4.105974	2.207430	-0.504045
H	-2.262208	-1.114930	-1.032286
H	0.015460	-0.400738	-0.250772
H	-3.213591	1.725619	-0.562867
H	-2.920073	0.948746	-2.105268
H	-0.566924	1.138795	-1.837907
H	-0.970234	2.372154	-0.667982
H	-4.146384	-1.661110	0.645579
H	-2.462545	-1.943185	2.014993
H	-0.842941	-1.404751	2.395379
H	0.531968	0.447395	2.071311
H	-0.158199	1.996983	1.610046
H	-1.827873	0.763685	2.506478
H	-5.338583	0.930660	-0.440523
H	-6.151125	-0.294929	0.516925
H	-4.866718	0.665191	1.236201
H	-5.715297	-1.964792	-1.251179
H	-4.074063	-2.413134	-1.702329
H	-4.747646	-0.878285	-2.241556
H	-2.727600	-3.666511	0.104631
H	2.466928	-0.486060	0.681438
H	1.167641	3.580187	0.400313
H	4.633191	0.133377	-0.297059
H	3.324735	4.206685	-0.592399
H	1.307033	-4.182395	-0.630254

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	1.734516
O2	C6	1.414162
O2	H35	0.964068
N3	C12	1.444005
N3	N4	1.335901
N3	C17	1.333392
N4	C22	1.308387
N5	C22	1.345578
N5	C17	1.310858
C6	C8	1.542786
C6	C12	1.537898
C6	C7	1.534450
C7	C11	1.538174
C7	C9	1.529666
C7	H24	1.098082
C8	C10	1.544059
C8	C13	1.529476
C8	H25	1.092590
C9	C10	1.537875
C9	H26	1.090841
C9	H27	1.090543
C10	H29	1.091845
C10	H28	1.090482
C11	C15	1.527350
C11	C14	1.525864
C11	H30	1.096832
C12	H32	1.091051
C12	H31	1.090267
C13	C16	1.502217
C13	H33	1.095143
C13	H34	1.092832
C14	H36	1.091761
C14	H37	1.091558
C14	H38	1.087759
C15	H41	1.092408
C15	H40	1.092360
C15	H39	1.091458
C16	C18	1.393913
C16	C19	1.391107
C17	H42	1.078894
C18	C20	1.385600
C18	H43	1.083833
C19	C21	1.388467
C19	H44	1.083123
C20	C23	1.386910
C20	H45	1.081524
C21	C23	1.384506
C21	H46	1.081526
C22	H47	1.078545

Solvation input


CPCM Dielectric	-0.02991662Eh
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	-1400.15764257	Eh
Nuclear Repulsion	2112.00767485	Eh
Electronic Energy	-3512.16531742	Eh
One Electron Energy	-6108.00516108	Eh
Two Electron Energy	2595.83984366	Eh
Potential Energy	-2795.42629265	Eh
Kinetic Energy	1395.26865008	Eh
Virial Ratio	2.00350398
Dispersion correction	-0.027160960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.91029	43.49673	-1.41356
y	-5.17226	5.56962	0.39735
z	2.07609	-0.80606	1.27003
μ [Debye]			4.93464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15764257	Eh
Final Single Point Energy	-1400.18480353
CPCM Dielectric	-0.02991662	Eh
Nuclear Repulsion	2112.00767485	Eh
Dispersion correction	-0.027160960	Eh

Report data

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