ipconazole_RSR_CONF33_water

Title:	ipconazole_RSR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208062
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_CONF33_water
Cl	5.331456	3.043931	-0.864086
O	-2.034190	-1.086264	1.516732
N	-0.718609	-2.759539	-0.532860
N	-0.407626	-3.289241	0.656878
N	1.279743	-3.580697	-0.785361
C	-1.963942	-0.731973	0.152830
C	-3.206069	0.113852	-0.190004
C	-0.754773	0.213434	-0.164808
C	-2.780153	1.528724	0.189618
C	-1.368623	1.614303	-0.377607
C	-4.559950	-0.377270	0.352491
C	-1.931732	-1.992599	-0.720465
C	0.331780	0.196444	0.919837
C	-4.889926	0.111750	1.760540
C	-5.679910	0.037554	-0.599743
C	1.579645	0.913094	0.488022
C	0.300529	-2.929194	-1.372685
C	1.852636	2.214294	0.899778
C	2.499066	0.285923	-0.351335
C	2.999521	2.878827	0.487827
C	3.652032	0.929554	-0.772179
C	0.797147	-3.765650	0.454845
C	3.890910	2.227973	-0.348200
H	-3.274399	0.099256	-1.286413
H	-0.288678	-0.112116	-1.100229
H	-2.765040	1.652994	1.275332
H	-3.444649	2.294609	-0.214095
H	-1.415511	1.842857	-1.444560
H	-0.778066	2.407214	0.083877
H	-4.543530	-1.472843	0.375772
H	-1.975673	-1.721538	-1.773784
H	-2.787126	-2.635261	-0.505875
H	0.603047	-0.832074	1.172780
H	-0.051449	0.650065	1.836298
H	-1.401296	-1.797575	1.690524
H	-4.113580	-0.131086	2.482920
H	-5.039935	1.193439	1.781535
H	-5.818190	-0.345572	2.109025
H	-5.537728	-0.381787	-1.597452
H	-5.730490	1.124432	-0.702128
H	-6.652493	-0.300456	-0.236771
H	0.282431	-2.584020	-2.394374
H	1.166076	2.724512	1.564202
H	2.323652	-0.732866	-0.678243
H	3.193081	3.888912	0.822377
H	4.356439	0.421117	-1.416447
H	1.343501	-4.270952	1.235349

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	1.734099
O2	C6	1.410917
O2	H35	0.967844
N3	C12	1.447432
N3	N4	1.338944
N3	C17	1.331439
N4	C22	1.311206
N5	C22	1.343584
N5	C17	1.314635
C6	C8	1.567411
C6	C7	1.541374
C6	C12	1.533903
C7	C11	1.538992
C7	C9	1.525575
C7	H24	1.098633
C8	C10	1.544192
C8	C13	1.535363
C8	H25	1.094641
C9	C10	1.523642
C9	H26	1.092907
C9	H27	1.091384
C10	H28	1.092165
C10	H29	1.091070
C11	C15	1.527462
C11	C14	1.526639
C11	H30	1.095943
C12	H32	1.091221
C12	H31	1.088525
C13	C16	1.502404
C13	H33	1.093350
C13	H34	1.092034
C14	H37	1.092243
C14	H38	1.091906
C14	H36	1.087895
C15	H40	1.092861
C15	H41	1.091750
C15	H39	1.091552
C16	C19	1.393987
C16	C18	1.391829
C17	H42	1.078574
C18	C20	1.388039
C18	H43	1.083119
C19	C21	1.385894
C19	H44	1.084237
C20	C23	1.384603
C20	H45	1.081509
C21	C23	1.386619
C21	H46	1.081563
C22	H47	1.078434

Solvation input


CPCM Dielectric	-0.02850237Eh
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	-1400.15918757	Eh
Nuclear Repulsion	2121.44154655	Eh
Electronic Energy	-3521.60073412	Eh
One Electron Energy	-6126.96956474	Eh
Two Electron Energy	2605.36883062	Eh
Potential Energy	-2795.41084629	Eh
Kinetic Energy	1395.25165872	Eh
Virial Ratio	2.00351731
Dispersion correction	-0.027253038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.23729	45.56824	-1.66904
y	-3.12693	3.12182	-0.00511
z	4.24649	-5.34846	-1.10197
μ [Debye]			5.08364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15918757	Eh
Final Single Point Energy	-1400.18644061
CPCM Dielectric	-0.02850237	Eh
Nuclear Repulsion	2121.44154655	Eh
Dispersion correction	-0.027253038	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License