ipconazole_RSR_CONF163_octanol

Title:	ipconazole_RSR_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208189
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_CONF163_octanol
Cl	5.039107	3.460311	-0.531423
O	-2.110612	-1.360039	1.351656
N	-0.626546	-2.951319	-0.614164
N	0.543081	-2.728360	-1.219318
N	0.743021	-4.389698	0.266822
C	-1.948714	-0.924029	0.020542
C	-3.228932	-0.154459	-0.444384
C	-0.767219	0.077856	-0.151991
C	-2.710680	1.192033	-0.976620
C	-1.422133	1.453905	-0.213117
C	-4.359789	-0.028087	0.596017
C	-1.799486	-2.150293	-0.893657
C	0.339924	-0.026217	0.899578
C	-4.098503	0.962547	1.726942
C	-5.663531	0.339820	-0.110893
C	1.516425	0.844887	0.558491
C	-0.492114	-3.943944	0.269175
C	2.396246	0.475612	-0.457383
C	1.748698	2.044154	1.223769
C	3.478269	1.270749	-0.799033
C	2.825853	2.856201	0.895461
C	1.332454	-3.613029	-0.661241
C	3.684368	2.459553	-0.115483
H	-3.669594	-0.714994	-1.276132
H	-0.316301	-0.114715	-1.131527
H	-3.440344	1.997942	-0.876467
H	-2.488139	1.110371	-2.044173
H	-0.786115	2.196392	-0.698008
H	-1.632821	1.821216	0.795241
H	-4.511915	-1.014848	1.042934
H	-1.745287	-1.848275	-1.939001
H	-2.671931	-2.796045	-0.781646
H	0.695933	-1.057311	0.992021
H	-0.049283	0.263467	1.878750
H	-1.267899	-1.668175	1.701942
H	-4.024856	1.988946	1.359657
H	-4.927223	0.944102	2.438414
H	-3.190134	0.738684	2.283612
H	-5.606601	1.318993	-0.592456
H	-6.493397	0.378830	0.597817
H	-5.925743	-0.389893	-0.879855
H	-1.309983	-4.313241	0.868168
H	2.236734	-0.452201	-0.994633
H	1.082959	2.357695	2.018836
H	4.152757	0.962765	-1.586612
H	2.989205	3.783629	1.427733
H	2.371471	-3.701518	-0.938847

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	1.734889
O2	C6	1.410028
O2	H35	0.963231
N3	C12	1.447601
N3	N4	1.335646
N3	C17	1.335539
N4	C22	1.310419
N5	C22	1.346086
N5	C17	1.313111
C6	C7	1.564402
C6	C8	1.558676
C6	C12	1.536799
C7	C11	1.541831
C7	C9	1.537823
C7	H24	1.095531
C8	C13	1.530488
C8	C10	1.525175
C8	H25	1.095400
C9	C10	1.520483
C9	H27	1.093555
C9	H26	1.091755
C10	H29	1.093660
C10	H28	1.091295
C11	C15	1.528012
C11	C14	1.525981
C11	H30	1.093880
C12	H32	1.091193
C12	H31	1.089448
C13	C16	1.503102
C13	H33	1.094734
C13	H34	1.092784
C14	H36	1.092619
C14	H37	1.092387
C14	H38	1.088637
C15	H39	1.092668
C15	H41	1.092034
C15	H40	1.092002
C16	C18	1.393718
C16	C19	1.390966
C17	H42	1.078927
C18	C20	1.385547
C18	H43	1.083937
C19	C21	1.388333
C19	H44	1.083350
C20	C23	1.386713
C20	H45	1.081697
C21	C23	1.384336
C21	H46	1.081721
C22	H47	1.079098

Solvation input


CPCM Dielectric	-0.02456862Eh
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	-1400.16777393	Eh
Nuclear Repulsion	2120.52114187	Eh
Electronic Energy	-3520.68891580	Eh
One Electron Energy	-6124.95526749	Eh
Two Electron Energy	2604.26635168	Eh
Potential Energy	-2795.39866976	Eh
Kinetic Energy	1395.23089583	Eh
Virial Ratio	2.00353840
Dispersion correction	-0.027458689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.01358	43.17652	-1.83706
y	-2.99866	2.99410	-0.00456
z	4.10379	-4.21688	-0.11309
μ [Debye]			4.67828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16777393	Eh
Final Single Point Energy	-1400.19523262
CPCM Dielectric	-0.02456862	Eh
Nuclear Repulsion	2120.52114187	Eh
Dispersion correction	-0.027458689	Eh

Report data

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