ipconazole_RRS_CONF45_water

Title:	ipconazole_RRS_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436611
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_RRS_CONF45_water
Cl	5.249970	1.216501	1.274413
O	-0.450253	0.217158	0.941615
N	-0.827802	-2.141454	-0.576924
N	-1.727085	-3.123535	-0.682100
N	0.036238	-3.810640	0.520914
C	-1.299337	0.311092	-0.181278
C	-2.771440	0.393669	0.283711
C	-1.158953	1.667276	-0.916975
C	-3.497919	0.972166	-0.942458
C	-2.452455	1.787218	-1.724100
C	-3.467949	-0.839552	0.867751
C	-1.016101	-0.837457	-1.174606
C	0.092736	1.925499	-1.761732
C	-2.791242	-1.393917	2.117818
C	-4.920294	-0.500754	1.204366
C	1.393733	1.760170	-1.022611
C	0.213184	-2.568639	0.137070
C	2.277803	0.729697	-1.336286
C	1.740078	2.626302	0.016077
C	3.463863	0.552719	-0.636679
C	2.920834	2.467692	0.723901
C	-1.169777	-4.093254	-0.004172
C	3.773719	1.425437	0.391957
H	-2.773117	1.162959	1.068477
H	-1.181172	2.423389	-0.123337
H	-4.348283	1.583833	-0.644222
H	-3.902281	0.165413	-1.559720
H	-2.313969	1.383925	-2.730325
H	-2.741976	2.830675	-1.848108
H	-3.484555	-1.624581	0.106972
H	-0.109432	-0.625840	-1.740279
H	-1.812943	-0.933549	-1.910074
H	0.021769	2.951819	-2.132313
H	0.092895	1.291960	-2.651956
H	0.437846	0.497304	0.694019
H	-2.771314	-0.645869	2.914911
H	-3.345694	-2.255381	2.495230
H	-1.766250	-1.717128	1.949021
H	-5.418682	-1.355969	1.664414
H	-5.501136	-0.226983	0.323462
H	-4.977832	0.330473	1.912037
H	1.086562	-1.968013	0.333458
H	2.048673	0.049592	-2.147872
H	1.079589	3.443060	0.280822
H	4.132788	-0.255725	-0.898269
H	3.170870	3.151573	1.523463
H	-1.650249	-5.053077	0.104132

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	1.732541
O2	H35	0.963590
O2	C6	1.410906
N3	C17	1.332639
N3	C12	1.446751
N3	N4	1.335760
N4	C22	1.307874
N5	C22	1.345384
N5	C17	1.311950
C6	C7	1.546002
C6	C12	1.544697
C6	C8	1.549256
C7	H24	1.098939
C7	C9	1.538155
C7	C11	1.532012
C8	C13	1.531998
C8	C10	1.529374
C8	H25	1.096386
C9	H26	1.089128
C9	H27	1.093330
C9	C10	1.538918
C10	H29	1.089955
C10	H28	1.092846
C11	C15	1.528856
C11	H30	1.093312
C11	C14	1.525752
C12	H31	1.089411
C12	H32	1.088625
C13	C16	1.505399
C13	H34	1.092644
C13	H33	1.093480
C14	H36	1.093312
C14	H38	1.087918
C14	H37	1.091777
C15	H40	1.090101
C15	H39	1.091525
C15	H41	1.093182
C16	C18	1.393501
C16	C19	1.396070
C17	H42	1.078012
C18	H43	1.083381
C18	C20	1.388348
C19	H44	1.083249
C19	C21	1.385769
C20	H45	1.081421
C20	C23	1.384102
C21	H46	1.081439
C21	C23	1.387045
C22	H47	1.078816

Solvation input


CPCM Dielectric	-0.03104253Eh
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	-1400.15389338	Eh
Nuclear Repulsion	2177.14720604	Eh
Electronic Energy	-3577.30109941	Eh
One Electron Energy	-6238.02738077	Eh
Two Electron Energy	2660.72628136	Eh
Potential Energy	-2795.41465082	Eh
Kinetic Energy	1395.26075744	Eh
Virial Ratio	2.00350697
Dispersion correction	-0.029160103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.07079	40.63025	-0.44055
y	2.58785	-0.24814	2.33971
z	-4.48740	2.63333	-1.85407
μ [Debye]			7.67012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15389338	Eh
Final Single Point Energy	-1400.18305348
CPCM Dielectric	-0.03104253	Eh
Nuclear Repulsion	2177.14720604	Eh
Dispersion correction	-0.029160103	Eh

Report data

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