ipconazole_RRR_CONF55_water

Title:	ipconazole_RRR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208368
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_RRR_CONF55_water
Cl	6.732925	-0.389303	0.047223
O	-1.622496	0.218773	-1.690154
N	-3.420053	1.539445	0.278476
N	-4.074398	1.455379	-0.885026
N	-5.526429	1.540935	0.817358
C	-1.465447	0.128060	-0.295393
C	-2.112530	-1.095029	0.413567
C	0.024602	-0.054197	0.018857
C	-1.356421	-1.092109	1.759336
C	0.039647	-0.491753	1.484814
C	-2.013408	-2.458935	-0.304328
C	-1.978874	1.438397	0.341198
C	0.919260	1.144241	-0.299824
C	-2.711451	-3.531936	0.535389
C	-2.646278	-2.488621	-1.697723
C	2.375704	0.786228	-0.210744
C	-4.296899	1.575586	1.278311
C	3.135572	1.101424	0.911504
C	2.994823	0.094298	-1.250288
C	4.473903	0.743293	1.001661
C	4.329793	-0.271925	-1.180991
C	-5.329635	1.462456	-0.509009
C	5.059985	0.057929	-0.049360
H	-3.183359	-0.923902	0.579694
H	0.358856	-0.891368	-0.605638
H	-1.281643	-2.088860	2.189785
H	-1.892776	-0.493765	2.498306
H	0.230098	0.362784	2.138950
H	0.837167	-1.207608	1.681073
H	-0.957589	-2.740399	-0.397070
H	-1.548819	2.294608	-0.180099
H	-1.705777	1.529266	1.391305
H	0.708659	1.967000	0.388312
H	0.699228	1.507441	-1.306927
H	-2.547876	0.427570	-1.881688
H	-3.781281	-3.321454	0.617651
H	-2.608337	-4.511333	0.065248
H	-2.317479	-3.623676	1.547005
H	-3.633979	-2.019682	-1.691589
H	-2.786210	-3.521251	-2.023574
H	-2.045269	-1.990720	-2.451866
H	-4.002104	1.637042	2.314013
H	2.683866	1.643092	1.733634
H	2.427744	-0.162229	-2.137461
H	5.048765	1.001576	1.880773
H	4.792926	-0.803957	-2.001124
H	-6.134334	1.412341	-1.225753

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	1.734380
O2	C6	1.406503
O2	H35	0.967786
N3	C12	1.446078
N3	N4	1.337524
N3	C17	1.330351
N4	C22	1.310366
N5	C22	1.343181
N5	C17	1.313553
C6	C7	1.554763
C6	C12	1.544616
C6	C8	1.533694
C7	C11	1.544486
C7	C9	1.543633
C7	H24	1.097068
C8	C10	1.529938
C8	C13	1.529125
C8	H25	1.096620
C9	C10	1.544278
C9	H27	1.091682
C9	H26	1.088297
C10	H28	1.092886
C10	H29	1.089497
C11	C14	1.530921
C11	C15	1.530672
C11	H30	1.096621
C12	H31	1.090777
C12	H32	1.088836
C13	C16	1.502444
C13	H33	1.093077
C13	H34	1.092971
C14	H36	1.093438
C14	H37	1.091276
C14	H38	1.089494
C15	H39	1.093387
C15	H40	1.091826
C15	H41	1.085287
C16	C19	1.393817
C16	C18	1.391470
C17	H42	1.078591
C18	C20	1.388350
C18	H43	1.083208
C19	C21	1.386025
C19	H44	1.083725
C20	C23	1.384869
C20	H45	1.081672
C21	C23	1.386569
C21	H46	1.081743
C22	H47	1.078784

Solvation input


CPCM Dielectric	-0.02930916Eh
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	-1400.15590463	Eh
Nuclear Repulsion	2093.57686856	Eh
Electronic Energy	-3493.73277319	Eh
One Electron Energy	-6071.01381703	Eh
Two Electron Energy	2577.28104384	Eh
Potential Energy	-2795.40883588	Eh
Kinetic Energy	1395.25293125	Eh
Virial Ratio	2.00351404
Dispersion correction	-0.026413273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.42602	30.27518	-0.15084
y	-13.26823	13.53726	0.26902
z	2.58103	-1.34145	1.23958
μ [Debye]			3.24682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15590463	Eh
Final Single Point Energy	-1400.18231791
CPCM Dielectric	-0.02930916	Eh
Nuclear Repulsion	2093.57686856	Eh
Dispersion correction	-0.026413273	Eh

Report data

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