ipconazole_RSR_CONF36_water

Title:	ipconazole_RSR_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208060
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_CONF36_water
Cl	5.037321	3.250361	-0.808927
O	-2.147940	-1.326489	1.457451
N	-0.593866	-2.930473	-0.473709
N	-0.339842	-3.430036	0.743223
N	1.461409	-3.638133	-0.570177
C	-1.999600	-0.966820	0.102211
C	-3.281670	-0.231509	-0.404352
C	-0.808292	0.013301	-0.151639
C	-2.751301	1.001130	-1.150723
C	-1.449133	1.366031	-0.452563
C	-4.346151	0.084445	0.663361
C	-1.832932	-2.233610	-0.752693
C	0.240945	0.063231	0.962175
C	-3.970472	1.176093	1.660764
C	-5.663594	0.451105	-0.018499
C	1.445061	0.861557	0.547401
C	0.491135	-3.049601	-1.234954
C	2.456192	0.271526	-0.208301
C	1.573443	2.208717	0.873168
C	3.561416	0.994220	-0.629978
C	2.670704	2.951302	0.460072
C	0.901298	-3.837567	0.634049
C	3.657357	2.334622	-0.291057
H	-3.786723	-0.891724	-1.118349
H	-0.302536	-0.309709	-1.070053
H	-3.468549	1.823667	-1.170772
H	-2.545759	0.744937	-2.193644
H	-0.806600	1.999033	-1.066254
H	-1.642682	1.911842	0.474283
H	-4.526585	-0.835729	1.224905
H	-1.821120	-1.976633	-1.811063
H	-2.664684	-2.918679	-0.584787
H	0.570616	-0.943031	1.233651
H	-0.200332	0.500094	1.860539
H	-1.487714	-2.001880	1.672482
H	-4.751033	1.273262	2.418165
H	-3.037891	0.969002	2.182862
H	-3.877965	2.151141	1.177231
H	-6.451062	0.610524	0.720370
H	-6.001394	-0.337423	-0.693474
H	-5.578181	1.370532	-0.601642
H	0.525754	-2.717540	-2.260244
H	2.391194	-0.778370	-0.469693
H	0.808279	2.695469	1.465065
H	4.337265	0.513578	-1.209924
H	2.751430	3.996220	0.726574
H	1.415525	-4.303288	1.459624

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	1.735243
O2	C6	1.409979
O2	H35	0.968654
N3	C12	1.448701
N3	N4	1.339782
N3	C17	1.330756
N4	C22	1.310889
N5	C22	1.343004
N5	C17	1.315192
C6	C8	1.563423
C6	C7	1.562367
C6	C12	1.537334
C7	C11	1.540441
C7	C9	1.535500
C7	H24	1.095789
C8	C13	1.531004
C8	C10	1.526798
C8	H25	1.097091
C9	C10	1.521914
C9	H27	1.093420
C9	H26	1.091519
C10	H29	1.092893
C10	H28	1.090943
C11	C15	1.528080
C11	C14	1.525661
C11	H30	1.092981
C12	H32	1.090561
C12	H31	1.089185
C13	C16	1.503083
C13	H33	1.093136
C13	H34	1.092077
C14	H38	1.092282
C14	H36	1.091959
C14	H37	1.088660
C15	H41	1.092107
C15	H40	1.091548
C15	H39	1.091535
C16	C18	1.393416
C16	C19	1.391922
C17	H42	1.078278
C18	C20	1.386224
C18	H43	1.083897
C19	C21	1.387827
C19	H44	1.082934
C20	C23	1.385911
C20	H45	1.081340
C21	C23	1.384909
C21	H46	1.081385
C22	H47	1.078378

Solvation input


CPCM Dielectric	-0.02811539Eh
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	-1400.15835953	Eh
Nuclear Repulsion	2134.48933256	Eh
Electronic Energy	-3534.64769209	Eh
One Electron Energy	-6153.03709709	Eh
Two Electron Energy	2618.38940500	Eh
Potential Energy	-2795.41232803	Eh
Kinetic Energy	1395.25396851	Eh
Virial Ratio	2.00351505
Dispersion correction	-0.027878121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.57125	42.97693	-1.59431
y	-1.92639	1.78488	-0.14152
z	3.31760	-4.46774	-1.15014
μ [Debye]			5.00978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15835953	Eh
Final Single Point Energy	-1400.18623765
CPCM Dielectric	-0.02811539	Eh
Nuclear Repulsion	2134.48933256	Eh
Dispersion correction	-0.027878121	Eh

Report data

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