ipconazole_RSS_CONF23_water

Title:	ipconazole_RSS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436438
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_RSS_CONF23_water
Cl	5.264698	-3.127531	0.599074
O	-1.891526	1.475448	-1.688015
N	-0.916328	2.540263	0.874229
N	-0.484496	3.355256	-0.096638
N	0.973087	3.335526	1.602302
C	-1.940072	0.746933	-0.478455
C	-3.127813	-0.234714	-0.594942
C	-0.695422	-0.176590	-0.229302
C	-2.683890	-1.457665	0.198461
C	-1.234530	-1.611750	-0.243007
C	-4.545430	0.306289	-0.341548
C	-2.096563	1.718843	0.700874
C	0.476655	0.060221	-1.182973
C	-5.003281	0.234476	1.113567
C	-5.546897	-0.442922	-1.218510
C	1.683367	-0.732345	-0.768619
C	-0.031803	2.531174	1.868846
C	1.988268	-1.958020	-1.352323
C	2.513130	-0.264724	0.248498
C	3.084832	-2.701742	-0.938751
C	3.613212	-0.990936	0.676562
C	0.648764	3.804041	0.385719
C	3.888873	-2.209604	0.075900
H	-3.097599	-0.540066	-1.648873
H	-0.330427	0.012354	0.786714
H	-3.292139	-2.339725	-0.006880
H	-2.733654	-1.274321	1.276124
H	-0.654204	-2.278428	0.395408
H	-1.202480	-2.024882	-1.256156
H	-4.568052	1.356083	-0.656275
H	-2.231224	1.176482	1.634380
H	-2.956376	2.374949	0.563160
H	0.746226	1.119705	-1.198422
H	0.188166	-0.207126	-2.201633
H	-1.300645	2.235275	-1.575845
H	-4.333501	0.736994	1.810778
H	-5.102740	-0.800497	1.446916
H	-5.983037	0.702690	1.222545
H	-6.563146	-0.077879	-1.059665
H	-5.545412	-1.512729	-0.996657
H	-5.316032	-0.324858	-2.278525
H	-0.165128	1.944251	2.763801
H	1.365597	-2.346088	-2.149001
H	2.304609	0.691247	0.715837
H	3.306196	-3.651396	-1.406552
H	4.246491	-0.607352	1.464904
H	1.259638	4.501999	-0.164759

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	1.734703
O2	C6	1.412843
O2	H35	0.969051
N3	C17	1.331064
N3	N4	1.339132
N3	C12	1.448357
N4	C22	1.310860
N5	C22	1.343416
N5	C17	1.314470
C6	C12	1.536202
C6	C7	1.545292
C6	C8	1.569753
C7	C9	1.523865
C7	H24	1.097690
C7	C11	1.538353
C8	C13	1.529488
C8	H25	1.095997
C8	C10	1.533137
C9	H27	1.094280
C9	C10	1.522918
C9	H26	1.090945
C10	H29	1.094612
C10	H28	1.090326
C11	H30	1.096190
C11	C14	1.527136
C11	C15	1.527519
C12	H32	1.090284
C12	H31	1.087990
C13	H34	1.091956
C13	H33	1.093350
C13	C16	1.502000
C14	H36	1.089602
C14	H38	1.091340
C14	H37	1.091871
C15	H39	1.091444
C15	H41	1.091270
C15	H40	1.092569
C16	C18	1.391386
C16	C19	1.393450
C17	H42	1.078517
C18	C20	1.388026
C18	H43	1.083057
C19	C21	1.385930
C19	H44	1.084328
C20	C23	1.384990
C20	H45	1.081519
C21	C23	1.386339
C21	H46	1.081509
C22	H47	1.078582

Solvation input


CPCM Dielectric	-0.02954238Eh
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	-1400.16023977	Eh
Nuclear Repulsion	2124.23806127	Eh
Electronic Energy	-3524.39830103	Eh
One Electron Energy	-6132.35482171	Eh
Two Electron Energy	2607.95652068	Eh
Potential Energy	-2795.42126447	Eh
Kinetic Energy	1395.26102471	Eh
Virial Ratio	2.00351133
Dispersion correction	-0.027449745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.45504	44.65855	-1.79649
y	3.18836	-3.53515	-0.34679
z	-3.18181	3.99741	0.81560
μ [Debye]			5.09175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16023977	Eh
Final Single Point Energy	-1400.18768951
CPCM Dielectric	-0.02954238	Eh
Nuclear Repulsion	2124.23806127	Eh
Dispersion correction	-0.027449745	Eh

Report data

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