ipconazole_RRR_CONF82_water

Title:	ipconazole_RRR_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436645
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_RRR_CONF82_water
Cl	6.851982	-0.087716	0.035875
O	-1.640941	-0.060694	-1.686871
N	-3.335617	1.391783	0.221100
N	-4.150092	1.093380	1.238333
N	-5.340211	1.731366	-0.552394
C	-1.358441	-0.049456	-0.304317
C	-1.958163	-1.311390	0.408926
C	0.166107	-0.144406	-0.045161
C	-0.762388	-1.956965	1.136608
C	0.262778	-0.847079	1.298470
C	-2.729614	-2.313648	-0.464651
C	-1.901139	1.251977	0.312259
C	0.965017	1.154588	-0.175167
C	-3.049016	-3.572843	0.342282
C	-4.039895	-1.757267	-1.016573
C	2.442755	0.887155	-0.127425
C	-4.059158	1.760864	-0.834787
C	3.116814	0.431086	-1.257824
C	3.164288	1.039208	1.052500
C	4.469619	0.130556	-1.218838
C	4.518679	0.743200	1.113165
C	-5.334127	1.308877	0.724085
C	5.159867	0.288029	-0.027028
H	-2.659162	-0.965061	1.175564
H	0.545394	-0.843561	-0.801740
H	-0.328027	-2.745124	0.513737
H	-1.051510	-2.417856	2.080588
H	-0.010663	-0.169171	2.113460
H	1.264284	-1.220941	1.512822
H	-2.089762	-2.609562	-1.303650
H	-1.463138	2.118150	-0.187122
H	-1.638258	1.325125	1.366496
H	0.697856	1.849204	0.624086
H	0.723543	1.652340	-1.120049
H	-1.145276	0.650637	-2.108250
H	-2.156731	-4.096200	0.684743
H	-3.651454	-3.332271	1.222324
H	-3.622424	-4.278691	-0.261020
H	-4.556321	-2.517285	-1.606909
H	-3.897741	-0.891647	-1.657959
H	-4.712377	-1.468104	-0.204990
H	-3.619763	2.061961	-1.771668
H	2.580969	0.308398	-2.191610
H	2.666040	1.395313	1.945834
H	4.975993	-0.220137	-2.107842
H	5.062299	0.868111	2.039689
H	-6.232907	1.164523	1.302959

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	1.734472
O2	C6	1.411166
O2	H35	0.963969
N3	N4	1.336853
N3	C12	1.444155
N3	C17	1.332152
N4	C22	1.308751
N5	C17	1.312141
N5	C22	1.344594
C6	C8	1.549330
C6	C12	1.538966
C6	C7	1.568713
C7	H24	1.095024
C7	C11	1.537138
C7	C9	1.541482
C8	H25	1.097765
C8	C10	1.519355
C8	C13	1.530537
C9	H26	1.094455
C9	H27	1.089546
C9	C10	1.519543
C10	H28	1.094778
C10	H29	1.090291
C11	H30	1.095854
C11	C15	1.526766
C11	C14	1.529291
C12	H32	1.088978
C12	H31	1.091550
C13	C16	1.502501
C13	H34	1.094929
C13	H33	1.092095
C14	H37	1.093289
C14	H36	1.089658
C14	H38	1.091326
C15	H40	1.086684
C15	H41	1.092938
C15	H39	1.092163
C16	C19	1.391385
C16	C18	1.392895
C17	H42	1.077717
C18	H43	1.083577
C18	C20	1.386333
C19	C21	1.387687
C19	H44	1.083101
C20	C23	1.386236
C20	H45	1.081540
C21	C23	1.385043
C21	H46	1.081468
C22	H47	1.078767

Solvation input


CPCM Dielectric	-0.03513591Eh
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	-1400.15856716	Eh
Nuclear Repulsion	2089.49894571	Eh
Electronic Energy	-3489.65751287	Eh
One Electron Energy	-6062.71742858	Eh
Two Electron Energy	2573.05991571	Eh
Potential Energy	-2795.42492524	Eh
Kinetic Energy	1395.26635808	Eh
Virial Ratio	2.00350629
Dispersion correction	-0.027031587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19504	33.43579	1.24074
y	-13.66772	14.30582	0.63810
z	1.16012	-1.27420	-0.11409
μ [Debye]			3.55818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15856716	Eh
Final Single Point Energy	-1400.18559874
CPCM Dielectric	-0.03513591	Eh
Nuclear Repulsion	2089.49894571	Eh
Dispersion correction	-0.027031587	Eh

Report data

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