ipconazole_RRS_CONF55_water

Title:	ipconazole_RRS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208293
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_RRS_CONF55_water
Cl	5.245887	3.564664	-0.209096
O	-1.709817	-1.200557	1.906701
N	-1.184837	-2.730318	-0.554113
N	-0.744969	-3.414770	0.506749
N	0.275425	-4.130214	-1.351115
C	-1.804341	-0.606828	0.629404
C	-2.897979	0.483547	0.672534
C	-0.570497	0.259600	0.286623
C	-2.594369	1.367897	-0.542216
C	-1.075656	1.231981	-0.783381
C	-4.356990	0.030712	0.871669
C	-2.162147	-1.667587	-0.422194
C	0.745024	-0.436125	-0.064983
C	-5.104051	1.048921	1.730696
C	-5.147329	-0.209292	-0.413223
C	1.884152	0.544340	-0.107829
C	-0.567340	-3.166755	-1.647935
C	2.335672	1.072194	-1.313801
C	2.495317	0.975540	1.067544
C	3.365186	2.001734	-1.356346
C	3.526690	1.901839	1.047488
C	0.129653	-4.235999	-0.020452
C	3.953163	2.408688	-0.170324
H	-2.634037	1.064960	1.564643
H	-0.387574	0.833343	1.203471
H	-2.895997	2.400578	-0.366728
H	-3.143005	1.033898	-1.423516
H	-0.878299	0.837417	-1.783849
H	-0.558644	2.189491	-0.724479
H	-4.334914	-0.909677	1.434097
H	-2.274792	-1.226070	-1.411463
H	-3.114409	-2.129270	-0.158815
H	0.673057	-0.927228	-1.036959
H	0.968270	-1.208702	0.675655
H	-1.225566	-2.036912	1.827434
H	-5.122086	2.031482	1.252872
H	-6.140105	0.746345	1.893897
H	-4.637015	1.166176	2.709896
H	-4.652878	-0.881934	-1.113655
H	-5.341572	0.724956	-0.943566
H	-6.116746	-0.651276	-0.176907
H	-0.758482	-2.762512	-2.629448
H	1.881086	0.753770	-2.244014
H	2.167529	0.578888	2.021118
H	3.701828	2.398094	-2.304585
H	3.992404	2.219248	1.970523
H	0.677373	-4.941462	0.583848

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	1.734624
O2	C6	1.411714
O2	H35	0.969676
N3	C12	1.449805
N3	N4	1.336932
N3	C17	1.329747
N4	C22	1.310466
N5	C22	1.342797
N5	C17	1.314005
C6	C8	1.546146
C6	C7	1.544934
C6	C12	1.535934
C7	C11	1.540593
C7	C9	1.532929
C7	H24	1.097071
C8	C10	1.531541
C8	C13	1.529136
C8	H25	1.096928
C9	C10	1.543737
C9	H27	1.090526
C9	H26	1.090048
C10	H28	1.093420
C10	H29	1.089769
C11	C15	1.527477
C11	C14	1.527343
C11	H30	1.095967
C12	H32	1.090561
C12	H31	1.089165
C13	C16	1.503582
C13	H34	1.093279
C13	H33	1.091375
C14	H36	1.092734
C14	H37	1.091602
C14	H38	1.091194
C15	H40	1.091702
C15	H41	1.091313
C15	H39	1.089740
C16	C19	1.393183
C16	C18	1.391714
C17	H42	1.078571
C18	C20	1.387715
C18	H43	1.083208
C19	C21	1.386421
C19	H44	1.083550
C20	C23	1.384910
C20	H45	1.081474
C21	C23	1.386305
C21	H46	1.081495
C22	H47	1.078357

Solvation input


CPCM Dielectric	-0.03110483Eh
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	-1400.15771829	Eh
Nuclear Repulsion	2108.81512442	Eh
Electronic Energy	-3508.97284271	Eh
One Electron Energy	-6101.44724177	Eh
Two Electron Energy	2592.47439906	Eh
Potential Energy	-2795.41676632	Eh
Kinetic Energy	1395.25904803	Eh
Virial Ratio	2.00351094
Dispersion correction	-0.026763628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.79466	43.14034	-1.65432
y	-3.67675	3.86043	0.18367
z	1.20440	-2.36411	-1.15971
μ [Debye]			5.15643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15771829	Eh
Final Single Point Energy	-1400.18448192
CPCM Dielectric	-0.03110483	Eh
Nuclear Repulsion	2108.81512442	Eh
Dispersion correction	-0.026763628	Eh

Report data

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