ipconazole_RSR_CONF64_octanol

Title:	ipconazole_RSR_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208141
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_CONF64_octanol
Cl	5.497454	0.955730	0.010037
O	-1.097609	0.390844	1.192210
N	-0.328498	-2.079610	-0.241386
N	-0.133766	-2.269759	1.065791
N	-0.471439	-4.226362	0.043336
C	-1.343711	0.213733	-0.182873
C	-2.819755	-0.177666	-0.451170
C	-1.199583	1.592963	-0.897877
C	-3.542660	1.162940	-0.341050
C	-2.635938	2.128671	-1.092251
C	-3.453233	-1.324721	0.363952
C	-0.319051	-0.745804	-0.806514
C	-0.297413	2.605741	-0.182635
C	-3.961037	-0.922308	1.747017
C	-4.594417	-1.953645	-0.432971
C	1.151439	2.209063	-0.108902
C	-0.528582	-3.253129	-0.838027
C	1.950690	2.271995	-1.248865
C	1.735210	1.755946	1.070698
C	3.283078	1.889806	-1.225508
C	3.067655	1.372998	1.117096
C	-0.231485	-3.571721	1.191422
C	3.831500	1.437930	-0.036234
H	-2.860761	-0.474976	-1.509209
H	-0.763148	1.414502	-1.886083
H	-3.622331	1.464062	0.705796
H	-4.556396	1.134908	-0.744492
H	-2.889590	2.139108	-2.154112
H	-2.741749	3.155138	-0.735802
H	-2.710597	-2.111462	0.514861
H	0.688121	-0.342508	-0.692028
H	-0.508417	-0.852599	-1.873675
H	-0.684541	2.815916	0.815207
H	-0.369354	3.544313	-0.740151
H	-0.846651	-0.460439	1.580464
H	-4.817869	-0.248350	1.684603
H	-4.293142	-1.807265	2.293940
H	-3.199340	-0.432767	2.351270
H	-5.379428	-1.226581	-0.654172
H	-5.057509	-2.772257	0.121560
H	-4.245535	-2.361541	-1.383872
H	-0.706432	-3.350874	-1.897331
H	1.530068	2.631201	-2.181285
H	1.143335	1.695556	1.973887
H	3.883890	1.950046	-2.123049
H	3.500372	1.024635	2.045395
H	-0.122249	-4.060701	2.146707

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	1.734953
O2	C6	1.408115
O2	H35	0.968712
N3	C12	1.448619
N3	N4	1.335211
N3	C17	1.331601
N4	C22	1.311654
N5	C22	1.343218
N5	C17	1.314248
C6	C8	1.560218
C6	C7	1.550446
C6	C12	1.536088
C7	C11	1.543196
C7	C9	1.527070
C7	H24	1.099782
C8	C10	1.545277
C8	C13	1.533363
C8	H25	1.094931
C9	C10	1.522854
C9	H26	1.092203
C9	H27	1.091427
C10	H28	1.091786
C10	H29	1.091735
C11	C15	1.527394
C11	C14	1.527308
C11	H30	1.092357
C12	H31	1.090940
C12	H32	1.089081
C13	C16	1.503982
C13	H34	1.094037
C13	H33	1.090748
C14	H37	1.092047
C14	H36	1.091914
C14	H38	1.088556
C15	H39	1.092609
C15	H41	1.091930
C15	H40	1.091826
C16	C18	1.393656
C16	C19	1.391963
C17	H42	1.078568
C18	C20	1.386316
C18	H43	1.084140
C19	C21	1.387160
C19	H44	1.081533
C20	C23	1.385399
C20	H45	1.081750
C21	C23	1.384863
C21	H46	1.081822
C22	H47	1.078704

Solvation input


CPCM Dielectric	-0.02260657Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16810669	Eh
Nuclear Repulsion	2167.59107848	Eh
Electronic Energy	-3567.75918517	Eh
One Electron Energy	-6219.52550242	Eh
Two Electron Energy	2651.76631726	Eh
Potential Energy	-2795.41967255	Eh
Kinetic Energy	1395.25156586	Eh
Virial Ratio	2.00352377
Dispersion correction	-0.028269932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.91719	43.74145	-1.17574
y	0.80673	-0.10850	0.69823
z	-2.24770	0.72413	-1.52357
μ [Debye]			5.20364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16810669	Eh
Final Single Point Energy	-1400.19637662
CPCM Dielectric	-0.02260657	Eh
Nuclear Repulsion	2167.59107848	Eh
Dispersion correction	-0.028269932	Eh

Report data

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