ipconazole_RSR_CONF10_water

Title:	ipconazole_RSR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436519
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF10_water
Cl	5.536771	1.098050	-0.115722
O	-1.149858	0.274157	1.290840
N	-0.244624	-2.156408	-0.119579
N	-0.194016	-2.422383	1.190818
N	-0.653584	-4.287159	0.038166
C	-1.270392	0.098712	-0.103003
C	-2.663204	-0.477415	-0.549506
C	-1.192000	1.496703	-0.764239
C	-3.342533	0.657573	-1.341872
C	-2.648581	1.930341	-0.886750
C	-3.534089	-1.066726	0.576904
C	-0.134933	-0.799205	-0.617471
C	-0.312199	2.537330	-0.070087
C	-4.234170	-0.033257	1.455315
C	-4.567568	-2.016791	-0.022834
C	1.151737	2.200609	-0.058899
C	-0.531504	-3.270970	-0.786459
C	1.785920	1.729170	1.087423
C	1.908773	2.326316	-1.222050
C	3.131292	1.388940	1.080311
C	3.253626	1.990818	-1.251541
C	-0.442250	-3.708349	1.231381
C	3.853946	1.520202	-0.094174
H	-2.479834	-1.306214	-1.240799
H	-0.811238	1.357745	-1.784137
H	-4.425397	0.685399	-1.209448
H	-3.168527	0.517688	-2.411687
H	-2.772565	2.761153	-1.583651
H	-3.029343	2.261297	0.084199
H	-2.892739	-1.674870	1.224409
H	0.839517	-0.405601	-0.328178
H	-0.158250	-0.857860	-1.704906
H	-0.666708	2.708303	0.947006
H	-0.452156	3.481915	-0.604889
H	-0.978782	-0.585539	1.700027
H	-4.778663	-0.531935	2.260075
H	-3.537812	0.664351	1.915195
H	-4.968964	0.546641	0.892281
H	-5.237712	-1.500189	-0.714270
H	-5.188646	-2.465141	0.755138
H	-4.088288	-2.830771	-0.571496
H	-0.622944	-3.302749	-1.860607
H	1.223149	1.616169	2.004489
H	1.444429	2.695739	-2.128915
H	3.604801	1.024229	1.982038
H	3.823018	2.099253	-2.164603
H	-0.469827	-4.247805	2.165212

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	1.735101
O2	C6	1.410003
O2	H35	0.967356
N3	N4	1.338075
N3	C17	1.330142
N3	C12	1.449803
N4	C22	1.310334
N5	C22	1.342924
N5	C17	1.314363
C6	C8	1.548469
C6	C7	1.572009
C6	C12	1.536294
C7	C11	1.540950
C7	H24	1.094723
C7	C9	1.541924
C8	C10	1.524690
C8	H25	1.097488
C8	C13	1.529314
C9	C10	1.519422
C9	H27	1.092863
C9	H26	1.091286
C10	H29	1.094191
C10	H28	1.091463
C11	C14	1.526361
C11	H30	1.095642
C11	C15	1.526561
C12	H32	1.089265
C12	H31	1.090031
C13	H33	1.090590
C13	C16	1.502203
C13	H34	1.094460
C14	H36	1.092150
C14	H37	1.087686
C14	H38	1.092342
C15	H41	1.092384
C15	H39	1.092728
C15	H40	1.091786
C16	C18	1.392299
C16	C19	1.393494
C17	H42	1.078501
C18	H43	1.081892
C18	C20	1.387744
C19	C21	1.386383
C19	H44	1.083740
C20	C23	1.385234
C20	H45	1.081821
C21	C23	1.386132
C21	H46	1.081502
C22	H47	1.078802

Solvation input


CPCM Dielectric	-0.02596662Eh
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	-1400.15740171	Eh
Nuclear Repulsion	2167.54341569	Eh
Electronic Energy	-3567.70081740	Eh
One Electron Energy	-6219.29145044	Eh
Two Electron Energy	2651.59063304	Eh
Potential Energy	-2795.42508990	Eh
Kinetic Energy	1395.26768819	Eh
Virial Ratio	2.00350450
Dispersion correction	-0.028574659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.10049	44.05590	-1.04459
y	1.02613	-0.24943	0.77670
z	-2.15265	0.62252	-1.53013
μ [Debye]			5.10625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15740171	Eh
Final Single Point Energy	-1400.18597637
CPCM Dielectric	-0.02596662	Eh
Nuclear Repulsion	2167.54341569	Eh
Dispersion correction	-0.028574659	Eh

Report data

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