ipconazole_RRS_CONF23_water

Title:	ipconazole_RRS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208306
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_CONF23_water
Cl	5.027638	1.220209	1.678487
O	-0.813526	0.098550	1.147144
N	-0.515275	-2.001204	-0.717500
N	-0.167289	-2.416667	-1.940024
N	1.288658	-3.180429	-0.416287
C	-1.668354	0.132306	0.030023
C	-3.103948	0.644885	0.340436
C	-1.236646	1.172519	-1.025431
C	-3.665225	1.015145	-1.044532
C	-2.445823	1.268583	-1.951263
C	-4.052545	-0.226310	1.169902
C	-1.766157	-1.310349	-0.476160
C	0.084742	1.012163	-1.768861
C	-3.484459	-0.615862	2.531837
C	-5.379424	0.505041	1.369576
C	1.317557	1.070345	-0.907120
C	0.360321	-2.465445	0.174830
C	2.284487	0.074680	-0.980264
C	1.543645	2.134692	-0.034545
C	3.427757	0.109169	-0.194335
C	2.677836	2.190111	0.760029
C	0.919816	-3.108228	-1.708565
C	3.611035	1.167469	0.678232
H	-2.955087	1.574946	0.907810
H	-1.186338	2.122570	-0.475100
H	-4.312380	1.889566	-0.986123
H	-4.282050	0.202466	-1.436841
H	-2.378625	0.516910	-2.742431
H	-2.486919	2.236863	-2.450274
H	-4.273516	-1.143268	0.610178
H	-2.330789	-1.358338	-1.404474
H	-2.316362	-1.908612	0.249708
H	0.134167	1.827131	-2.498320
H	0.087139	0.093351	-2.356276
H	-0.622974	1.003419	1.417806
H	-2.594089	-1.238456	2.461831
H	-3.218233	0.270461	3.112181
H	-4.225705	-1.173688	3.107310
H	-6.063927	-0.090585	1.976484
H	-5.885966	0.716724	0.427305
H	-5.227643	1.457081	1.885393
H	0.279234	-2.283433	1.233496
H	2.152120	-0.748997	-1.669583
H	0.828464	2.945868	0.033973
H	4.160439	-0.683578	-0.264221
H	2.830936	3.022637	1.433519
H	1.465189	-3.586711	-2.507289

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	1.734951
O2	C6	1.407064
O2	H35	0.963512
N3	C12	1.449218
N3	N4	1.337262
N3	C17	1.333582
N4	C22	1.309056
N5	C22	1.345823
N5	C17	1.312414
C6	C7	1.555643
C6	C8	1.543502
C6	C12	1.532005
C7	C9	1.539565
C7	C11	1.531937
C7	H24	1.099585
C8	C10	1.525943
C8	C13	1.524621
C8	H25	1.099087
C9	C10	1.540563
C9	H27	1.093081
C9	H26	1.089419
C10	H28	1.093378
C10	H29	1.090077
C11	C15	1.528186
C11	C14	1.526217
C11	H30	1.096782
C12	H32	1.089738
C12	H31	1.087602
C13	C16	1.505263
C13	H33	1.094864
C13	H34	1.090540
C14	H37	1.092357
C14	H38	1.091689
C14	H36	1.088707
C15	H41	1.093382
C15	H39	1.091628
C15	H40	1.090536
C16	C19	1.394754
C16	C18	1.389839
C17	H42	1.077254
C18	C20	1.387782
C18	H43	1.082186
C19	C21	1.385932
C19	H44	1.083598
C20	C23	1.383822
C20	H45	1.081737
C21	C23	1.386848
C21	H46	1.081725
C22	H47	1.079045

Solvation input


CPCM Dielectric	-0.02911723Eh
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	-1400.15363125	Eh
Nuclear Repulsion	2186.41900744	Eh
Electronic Energy	-3586.57263870	Eh
One Electron Energy	-6257.05001302	Eh
Two Electron Energy	2670.47737432	Eh
Potential Energy	-2795.41354412	Eh
Kinetic Energy	1395.25991286	Eh
Virial Ratio	2.00350739
Dispersion correction	-0.029221172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.80697	44.12885	-2.67812
y	3.54576	-1.89307	1.65269
z	-2.08952	1.92564	-0.16388
μ [Debye]			8.00992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15363125	Eh
Final Single Point Energy	-1400.18285243
CPCM Dielectric	-0.02911723	Eh
Nuclear Repulsion	2186.41900744	Eh
Dispersion correction	-0.029221172	Eh

Report data

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