ipconazole_RRS_CONF7_water

Title:	ipconazole_RRS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208291
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_CONF7_water
Cl	5.239151	4.497883	0.197016
O	-0.631417	-1.523904	1.482576
N	-1.816634	-2.958357	-0.778274
N	-1.560471	-3.865420	0.172152
N	-3.324978	-4.500823	-1.048763
C	-1.022718	-0.832811	0.316634
C	-2.327973	-0.007955	0.477192
C	-0.007955	0.307510	0.080300
C	-2.219609	1.036786	-0.645234
C	-0.713172	1.249302	-0.895102
C	-3.697240	-0.693263	0.543921
C	-1.008426	-1.764472	-0.909076
C	1.402161	-0.113938	-0.330860
C	-3.833158	-1.661839	1.716048
C	-4.799137	0.361082	0.653327
C	2.374967	1.024950	-0.211861
C	-2.866698	-3.352642	-1.493313
C	2.941817	1.345270	1.019999
C	2.710642	1.808225	-1.312296
C	3.820444	2.408826	1.156517
C	3.586540	2.878604	-1.197172
C	-2.493929	-4.763570	-0.026749
C	4.135724	3.168792	0.040789
H	-2.201511	0.517743	1.434239
H	0.071433	0.813892	1.050246
H	-2.721289	1.964750	-0.373968
H	-2.715139	0.673556	-1.550154
H	-0.449464	1.002857	-1.926953
H	-0.410531	2.284912	-0.741023
H	-3.875067	-1.239442	-0.387665
H	0.010329	-2.095686	-1.110632
H	-1.355435	-1.243295	-1.800371
H	1.405922	-0.479328	-1.360786
H	1.734254	-0.940363	0.303161
H	-0.948427	-2.437392	1.447587
H	-3.656302	-1.148385	2.664397
H	-4.842613	-2.075113	1.753082
H	-3.149385	-2.506485	1.670420
H	-4.842578	1.012347	-0.219616
H	-4.652895	0.992384	1.533720
H	-5.777191	-0.113753	0.749826
H	-3.254622	-2.789717	-2.327346
H	2.701455	0.750613	1.893359
H	2.287756	1.580806	-2.283291
H	4.255219	2.636965	2.120220
H	3.836794	3.473279	-2.065199
H	-2.570712	-5.644464	0.590562

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	1.734486
O2	C6	1.410726
O2	H35	0.967564
N3	C12	1.447643
N3	N4	1.338541
N3	C17	1.330179
N4	C22	1.310564
N5	C22	1.343202
N5	C17	1.313760
C6	C7	1.552371
C6	C8	1.544645
C6	C12	1.539663
C7	C9	1.537227
C7	C11	1.532642
C7	H24	1.099222
C8	C10	1.528304
C8	C13	1.528103
C8	H25	1.097051
C9	C10	1.541736
C9	H27	1.093785
C9	H26	1.089213
C10	H28	1.093158
C10	H29	1.089872
C11	C15	1.528983
C11	C14	1.526596
C11	H30	1.094434
C12	H31	1.090041
C12	H32	1.089242
C13	C16	1.502524
C13	H34	1.093273
C13	H33	1.092827
C14	H36	1.092831
C14	H37	1.091406
C14	H38	1.087683
C15	H40	1.093170
C15	H41	1.091499
C15	H39	1.089983
C16	C18	1.393342
C16	C19	1.391817
C17	H42	1.078416
C18	C20	1.386281
C18	H43	1.083581
C19	C21	1.387862
C19	H44	1.083228
C20	C23	1.386290
C20	H45	1.081573
C21	C23	1.385049
C21	H46	1.081543
C22	H47	1.078398

Solvation input


CPCM Dielectric	-0.03118768Eh
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	-1400.15917414	Eh
Nuclear Repulsion	2090.13883596	Eh
Electronic Energy	-3490.29801010	Eh
One Electron Energy	-6064.09358885	Eh
Two Electron Energy	2573.79557875	Eh
Potential Energy	-2795.40976483	Eh
Kinetic Energy	1395.25059069	Eh
Virial Ratio	2.00351807
Dispersion correction	-0.027042446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.41023	35.62354	-0.78669
y	-10.83572	11.13518	0.29946
z	0.97619	-2.41208	-1.43590
μ [Debye]			4.23067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15917414	Eh
Final Single Point Energy	-1400.18621659
CPCM Dielectric	-0.03118768	Eh
Nuclear Repulsion	2090.13883596	Eh
Dispersion correction	-0.027042446	Eh

Report data

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