ipconazole_RSR_CONF121_octanol

Title:	ipconazole_RSR_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208201
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_CONF121_octanol
Cl	5.550807	1.094850	-0.175779
O	-1.127553	0.177861	1.295071
N	-0.241175	-2.147765	-0.000588
N	-0.837468	-3.161798	-0.632065
N	-0.090359	-3.824819	1.369636
C	-1.303641	0.093782	-0.101475
C	-2.706741	-0.464657	-0.537247
C	-1.203023	1.483194	-0.788323
C	-3.378279	0.673724	-1.331183
C	-2.654080	1.940280	-0.902933
C	-3.574732	-1.051835	0.593880
C	-0.173605	-0.822555	-0.576101
C	-0.302134	2.520593	-0.114777
C	-4.335267	-0.026924	1.437421
C	-4.574082	-2.044002	0.004815
C	1.161709	2.179822	-0.112216
C	0.195977	-2.556403	1.191861
C	1.802813	1.723203	1.036152
C	1.912919	2.295324	-1.280208
C	3.149043	1.387434	1.026493
C	3.258707	1.964256	-1.311252
C	-0.723377	-4.144826	0.224690
C	3.866881	1.509078	-0.151866
H	-2.524410	-1.296326	-1.221600
H	-0.834681	1.321488	-1.809550
H	-4.457808	0.724810	-1.181492
H	-3.226360	0.520543	-2.402447
H	-2.775386	2.766095	-1.606077
H	-3.020144	2.294790	0.067451
H	-2.917679	-1.614352	1.263430
H	0.796243	-0.398576	-0.316960
H	-0.203837	-0.933385	-1.658371
H	-0.641172	2.706862	0.906143
H	-0.441873	3.463518	-0.651244
H	-1.818953	0.720988	1.684202
H	-3.718517	0.770596	1.856264
H	-5.128297	0.459964	0.866510
H	-4.813870	-0.520486	2.285108
H	-5.202047	-2.484610	0.781914
H	-4.064437	-2.861254	-0.508581
H	-5.240056	-1.562954	-0.715971
H	0.715629	-1.912296	1.883082
H	1.243866	1.617583	1.956898
H	1.444619	2.655948	-2.188870
H	3.628227	1.034405	1.929938
H	3.824746	2.065771	-2.227657
H	-1.103757	-5.132113	0.012099

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	1.734290
O2	C6	1.410112
O2	H35	0.961480
N3	C12	1.446362
N3	N4	1.335137
N3	C17	1.334174
N4	C22	1.308965
N5	C22	1.346855
N5	C17	1.312430
C6	C7	1.571764
C6	C8	1.553174
C6	C12	1.530335
C7	C11	1.541958
C7	C9	1.541820
C7	H24	1.092363
C8	C13	1.530184
C8	C10	1.525657
C8	H25	1.097602
C9	C10	1.520535
C9	H27	1.092772
C9	H26	1.091055
C10	H29	1.096050
C10	H28	1.091374
C11	C14	1.529842
C11	C15	1.526464
C11	H30	1.093820
C12	H31	1.089733
C12	H32	1.088350
C13	C16	1.502986
C13	H34	1.093815
C13	H33	1.091751
C14	H37	1.091740
C14	H36	1.091718
C14	H38	1.091438
C15	H41	1.092914
C15	H39	1.091952
C15	H40	1.091428
C16	C19	1.393507
C16	C18	1.392216
C17	H42	1.078285
C18	C20	1.387505
C18	H43	1.082289
C19	C21	1.386259
C19	H44	1.083984
C20	C23	1.385142
C20	H45	1.081878
C21	C23	1.386087
C21	H46	1.081898
C22	H47	1.079175

Solvation input


CPCM Dielectric	-0.02464463Eh
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	-1400.16602232	Eh
Nuclear Repulsion	2161.11768032	Eh
Electronic Energy	-3561.28370264	Eh
One Electron Energy	-6206.25408205	Eh
Two Electron Energy	2644.97037941	Eh
Potential Energy	-2795.40958506	Eh
Kinetic Energy	1395.24356275	Eh
Virial Ratio	2.00352803
Dispersion correction	-0.028603232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.86355	44.38729	-1.47626
y	2.73516	-0.47132	2.26384
z	-0.89619	0.31628	-0.57991
μ [Debye]			7.02595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16602232	Eh
Final Single Point Energy	-1400.19462555
CPCM Dielectric	-0.02464463	Eh
Nuclear Repulsion	2161.11768032	Eh
Dispersion correction	-0.028603232	Eh

Report data

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