ipconazole_RSR_CONF161_octanol

Title:	ipconazole_RSR_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208190
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_RSR_CONF161_octanol
Cl	5.008872	3.523842	-0.242944
O	-2.084910	-1.518511	1.224505
N	-0.636788	-2.876289	-0.926668
N	0.525484	-2.583286	-1.516019
N	0.747006	-4.395575	-0.222221
C	-1.946774	-0.934121	-0.050995
C	-3.235054	-0.119224	-0.402813
C	-0.767327	0.082710	-0.133025
C	-2.722556	1.271825	-0.811721
C	-1.421309	1.458081	-0.047793
C	-4.338403	-0.094502	0.674466
C	-1.813389	-2.051110	-1.099165
C	0.354344	-0.128874	0.886663
C	-4.036074	0.765082	1.898551
C	-5.654817	0.360100	0.046062
C	1.522517	0.779711	0.623085
C	-0.489353	-3.958590	-0.157843
C	1.757740	1.904693	1.406593
C	2.388971	0.524696	-0.438332
C	2.824264	2.755131	1.148491
C	3.460275	1.359726	-0.711444
C	1.323666	-3.520371	-1.066879
C	3.668969	2.473037	0.088501
H	-3.700280	-0.591746	-1.274876
H	-0.328007	-0.009339	-1.132206
H	-3.448540	2.065148	-0.623817
H	-2.516780	1.292143	-1.885424
H	-0.792809	2.244181	-0.469397
H	-1.615190	1.726144	0.994442
H	-4.491158	-1.122709	1.015558
H	-1.775564	-1.634921	-2.105185
H	-2.684042	-2.706633	-1.045701
H	0.713638	-1.162817	0.861480
H	-0.019403	0.052762	1.897340
H	-1.233802	-1.850844	1.528064
H	-4.848440	0.682574	2.624126
H	-3.119879	0.468321	2.405427
H	-3.951960	1.823546	1.641687
H	-5.945428	-0.277642	-0.791486
H	-5.598693	1.385947	-0.326147
H	-6.466232	0.328326	0.776153
H	-1.299108	-4.394392	0.406675
H	1.102291	2.127253	2.240010
H	2.226693	-0.343622	-1.066340
H	2.990652	3.623400	1.771883
H	4.124233	1.141221	-1.537021
H	2.359565	-3.574635	-1.364204

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	1.734758
O2	C6	1.409785
O2	H35	0.962797
N3	C12	1.447434
N3	C17	1.335741
N3	N4	1.335688
N4	C22	1.310324
N5	C22	1.346093
N5	C17	1.312891
C6	C7	1.564448
C6	C8	1.559413
C6	C12	1.537568
C7	C11	1.542245
C7	C9	1.537816
C7	H24	1.095539
C8	C13	1.530581
C8	C10	1.525320
C8	H25	1.095371
C9	C10	1.520369
C9	H27	1.093433
C9	H26	1.091660
C10	H29	1.093481
C10	H28	1.091199
C11	C15	1.527907
C11	C14	1.525999
C11	H30	1.094024
C12	H32	1.091149
C12	H31	1.089367
C13	C16	1.503206
C13	H33	1.094881
C13	H34	1.092770
C14	H38	1.092429
C14	H36	1.092339
C14	H37	1.088303
C15	H40	1.092727
C15	H39	1.092088
C15	H41	1.091988
C16	C19	1.393693
C16	C18	1.390971
C17	H42	1.079031
C18	C20	1.388285
C18	H43	1.083388
C19	C21	1.385481
C19	H44	1.083838
C20	C23	1.384443
C20	H45	1.081755
C21	C23	1.386696
C21	H46	1.081740
C22	H47	1.079089

Solvation input


CPCM Dielectric	-0.02451414Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16754130	Eh
Nuclear Repulsion	2121.25630210	Eh
Electronic Energy	-3521.42384340	Eh
One Electron Energy	-6126.42825955	Eh
Two Electron Energy	2605.00441615	Eh
Potential Energy	-2795.39819736	Eh
Kinetic Energy	1395.23065607	Eh
Virial Ratio	2.00353840
Dispersion correction	-0.027486927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.75975	42.92652	-1.83323
y	-3.53527	3.54222	0.00695
z	4.55952	-4.64318	-0.08367
μ [Debye]			4.66458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1675413	Eh
Final Single Point Energy	-1400.19502822
CPCM Dielectric	-0.02451414	Eh
Nuclear Repulsion	2121.2563021	Eh
Dispersion correction	-0.027486927	Eh

Report data

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