ipconazole_RRR_CONF18_water

Title:	ipconazole_RRR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436667
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_CONF18_water
Cl	4.738669	2.035711	-2.292282
O	-0.263315	-0.830421	-0.681527
N	-2.061043	1.266595	0.314449
N	-1.795526	1.627204	-0.946289
N	-3.900985	2.168536	-0.412047
C	-0.774663	-0.844137	0.632171
C	-2.050702	-1.751929	0.836483
C	0.300784	-1.480191	1.542587
C	-1.651871	-2.750845	1.939782
C	-0.497075	-2.098586	2.679037
C	-2.618326	-2.449211	-0.408352
C	-1.064758	0.587971	1.111934
C	1.458063	-0.602376	2.022563
C	-3.688864	-3.464437	-0.004256
C	-3.244140	-1.487836	-1.414948
C	2.278328	0.052610	0.943728
C	-3.317902	1.587414	0.612269
C	2.474053	1.429563	0.933694
C	2.880388	-0.699726	-0.063111
C	3.228910	2.051086	-0.052560
C	3.639245	-0.101721	-1.054943
C	-2.928088	2.157043	-1.338274
C	3.801557	1.276329	-1.044781
H	-2.859566	-1.127363	1.237503
H	0.721474	-2.309427	0.960297
H	-1.295949	-3.682271	1.488321
H	-2.488593	-3.009609	2.588864
H	-0.852708	-1.326150	3.369148
H	0.090336	-2.806121	3.266092
H	-1.806208	-2.996215	-0.899923
H	-0.164984	1.199809	1.078685
H	-1.422647	0.581586	2.140153
H	2.113553	-1.245200	2.618484
H	1.094612	0.160055	2.716582
H	-0.645998	-0.093979	-1.176772
H	-4.118811	-3.939988	-0.887747
H	-3.303747	-4.261476	0.631205
H	-4.506920	-2.978100	0.533942
H	-4.048382	-0.911328	-0.951080
H	-3.685530	-2.041857	-2.245897
H	-2.537607	-0.786071	-1.850522
H	-3.757601	1.403745	1.579514
H	2.031545	2.041393	1.711059
H	2.760523	-1.775745	-0.081199
H	3.361989	3.124321	-0.040868
H	4.095209	-0.703306	-1.829556
H	-3.049505	2.557909	-2.332100

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	1.735252
O2	C6	1.409776
O2	H35	0.966468
N3	C12	1.445371
N3	C17	1.330908
N3	N4	1.337908
N4	C22	1.310373
N5	C17	1.314120
N5	C22	1.343338
C6	C12	1.537940
C6	C8	1.545965
C6	C7	1.579274
C7	C9	1.540834
C7	C11	1.535582
C7	H24	1.097798
C8	C13	1.529781
C8	H25	1.097121
C8	C10	1.520036
C9	H26	1.094556
C9	H27	1.090124
C9	C10	1.518385
C10	H29	1.091005
C10	H28	1.095165
C11	C15	1.526146
C11	H30	1.095624
C11	C14	1.529715
C12	H31	1.088597
C12	H32	1.088742
C13	H34	1.093188
C13	C16	1.505233
C13	H33	1.094537
C14	H38	1.093342
C14	H36	1.091586
C14	H37	1.089677
C15	H39	1.092859
C15	H41	1.086917
C15	H40	1.091898
C16	C18	1.390830
C16	C19	1.393632
C17	H42	1.078254
C18	H43	1.083718
C18	C20	1.388811
C19	H44	1.082826
C19	C21	1.384632
C20	H45	1.081517
C20	C23	1.382995
C21	C23	1.387613
C21	H46	1.081588
C22	H47	1.078483

Solvation input


CPCM Dielectric	-0.03145763Eh
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	-1400.15674667	Eh
Nuclear Repulsion	2165.39217429	Eh
Electronic Energy	-3565.54892096	Eh
One Electron Energy	-6215.23015234	Eh
Two Electron Energy	2649.68123137	Eh
Potential Energy	-2795.41631896	Eh
Kinetic Energy	1395.25957229	Eh
Virial Ratio	2.00350987
Dispersion correction	-0.028228224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77466	29.24991	-0.52475
y	-26.19690	25.31087	-0.88602
z	15.74736	-13.22204	2.52532
μ [Debye]			6.93201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15674667	Eh
Final Single Point Energy	-1400.1849749
CPCM Dielectric	-0.03145763	Eh
Nuclear Repulsion	2165.39217429	Eh
Dispersion correction	-0.028228224	Eh

Report data

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