ipconazole_RRS_CONF4_water

Title:	ipconazole_RRS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436613
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_RRS_CONF4_water
Cl	5.268231	3.569112	0.164472
O	-1.635013	-1.375805	1.691567
N	-1.206452	-2.655324	-0.828398
N	-0.541361	-2.741901	-1.984707
N	0.081159	-4.394625	-0.604401
C	-1.812534	-0.612161	0.520439
C	-2.931466	0.458715	0.621802
C	-0.588145	0.284196	0.233499
C	-2.595714	1.445143	-0.510894
C	-1.091664	1.280284	-0.806977
C	-4.394938	0.003819	0.625475
C	-2.175733	-1.606649	-0.585766
C	0.738481	-0.393624	-0.105566
C	-4.719888	-0.976937	1.748982
C	-5.315540	1.218033	0.734176
C	1.881665	0.581157	-0.046326
C	-0.827418	-3.646893	-0.022036
C	2.488297	0.893070	1.168352
C	2.344352	1.221034	-1.192975
C	3.526786	1.808707	1.244323
C	3.380721	2.142381	-1.139213
C	0.217878	-3.791133	-1.798588
C	3.965071	2.427344	0.083905
H	-2.754900	0.969639	1.579775
H	-0.432882	0.837676	1.171000
H	-2.841958	2.467486	-0.226165
H	-3.191424	1.222375	-1.399824
H	-0.931855	0.888882	-1.815236
H	-0.552933	2.226194	-0.754789
H	-4.614163	-0.482165	-0.332739
H	-2.322973	-1.096098	-1.535028
H	-3.121416	-2.089036	-0.338245
H	0.697378	-0.831007	-1.103265
H	0.924611	-1.209098	0.598504
H	-1.489262	-0.771527	2.428430
H	-5.785128	-1.214819	1.748031
H	-4.178927	-1.917792	1.664811
H	-4.481718	-0.548073	2.725233
H	-5.199758	1.905236	-0.104397
H	-5.119673	1.778437	1.652026
H	-6.362116	0.909235	0.756084
H	-1.241609	-3.803869	0.959383
H	2.152842	0.407869	2.077261
H	1.895084	0.997718	-2.153067
H	3.989058	2.031564	2.196366
H	3.726655	2.626667	-2.042363
H	0.894682	-4.139698	-2.562732

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	1.734460
O2	H35	0.964034
O2	C6	1.409328
N3	C12	1.448480
N3	N4	1.336747
N3	C17	1.333077
N4	C22	1.308423
N5	C22	1.344982
N5	C17	1.312922
C6	C12	1.531212
C6	C7	1.552114
C6	C8	1.544318
C7	H24	1.099969
C7	C11	1.532545
C7	C9	1.539081
C8	C10	1.525881
C8	H25	1.099707
C8	C13	1.527855
C9	C10	1.541756
C9	H27	1.093020
C9	H26	1.089446
C10	H29	1.089817
C10	H28	1.093307
C11	C15	1.527625
C11	H30	1.096546
C11	C14	1.526350
C12	H31	1.087860
C12	H32	1.090083
C13	H34	1.093324
C13	C16	1.503522
C13	H33	1.090136
C14	H38	1.092573
C14	H37	1.088546
C14	H36	1.091478
C15	H40	1.093099
C15	H41	1.091402
C15	H39	1.090348
C16	C18	1.393103
C16	C19	1.392238
C17	H42	1.076745
C18	C20	1.386586
C18	H43	1.083543
C19	C21	1.387743
C19	H44	1.083277
C20	C23	1.386137
C20	H45	1.081548
C21	H46	1.081611
C21	C23	1.385167
C22	H47	1.078646

Solvation input


CPCM Dielectric	-0.03023575Eh
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	-1400.15785637	Eh
Nuclear Repulsion	2107.24913167	Eh
Electronic Energy	-3507.40698805	Eh
One Electron Energy	-6098.38620752	Eh
Two Electron Energy	2590.97921947	Eh
Potential Energy	-2795.41789674	Eh
Kinetic Energy	1395.26004037	Eh
Virial Ratio	2.00351032
Dispersion correction	-0.026905568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.05442	42.85694	-2.19748
y	-3.86077	5.07839	1.21762
z	4.68318	-3.88741	0.79576
μ [Debye]			6.69837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15785637	Eh
Final Single Point Energy	-1400.18476194
CPCM Dielectric	-0.03023575	Eh
Nuclear Repulsion	2107.24913167	Eh
Dispersion correction	-0.026905568	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License