ipconazole_RSR_CONF24_water

Title:	ipconazole_RSR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208078
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_CONF24_water
Cl	5.018017	4.633356	-0.201248
O	-0.651358	-1.728310	1.352774
N	-1.494649	-3.445585	-0.903483
N	-1.801889	-4.086958	0.230307
N	-3.212037	-4.683173	-1.403140
C	-0.766123	-1.263894	0.027551
C	-2.149077	-0.609094	-0.328007
C	0.297793	-0.167724	-0.242931
C	-1.825468	0.833057	-0.735680
C	-0.396039	0.746672	-1.252703
C	-3.278741	-0.776368	0.699414
C	-0.467227	-2.428717	-0.934656
C	0.732751	0.582003	1.025898
C	-3.145526	0.095229	1.945359
C	-4.628061	-0.514833	0.033610
C	1.795530	1.602467	0.733347
C	-2.349550	-3.803415	-1.858639
C	1.506822	2.963165	0.688327
C	3.106245	1.201980	0.478529
C	2.487978	3.902713	0.401565
C	4.100620	2.122791	0.189122
C	-2.834655	-4.812965	-0.120687
C	3.780092	3.471399	0.153489
H	-2.506263	-1.103391	-1.239547
H	1.196783	-0.618981	-0.677498
H	-1.872835	1.512642	0.118191
H	-2.521052	1.218943	-1.481923
H	-0.385430	0.286868	-2.245119
H	0.089883	1.717824	-1.355212
H	-3.285536	-1.823193	1.022975
H	0.489569	-2.886809	-0.680202
H	-0.401547	-2.075085	-1.962375
H	1.125033	-0.132682	1.750006
H	-0.121260	1.069042	1.502465
H	-1.165098	-2.544963	1.436896
H	-2.172453	-0.002842	2.423806
H	-3.302078	1.151536	1.718239
H	-3.901913	-0.184504	2.681290
H	-4.789496	-1.175302	-0.820604
H	-4.705298	0.514294	-0.324494
H	-5.449789	-0.677715	0.733512
H	-2.299856	-3.415103	-2.863499
H	0.497674	3.304775	0.884807
H	3.364070	0.149909	0.510792
H	2.242763	4.955785	0.375416
H	5.112328	1.791164	-0.001357
H	-3.329231	-5.466641	0.580135

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	1.408925
O2	H35	0.968467
N3	C12	1.445887
N3	N4	1.338370
N3	C17	1.330872
N4	C22	1.310301
N5	C22	1.343112
N5	C17	1.313521
C6	C7	1.570906
C6	C8	1.551343
C6	C12	1.540128
C7	C11	1.536136
C7	C9	1.533206
C7	H24	1.096730
C8	C13	1.536622
C8	C10	1.528778
C8	H25	1.095748
C9	C10	1.522512
C9	H26	1.092326
C9	H27	1.090699
C10	H28	1.093811
C10	H29	1.090763
C11	C15	1.527207
C11	C14	1.526370
C11	H30	1.095710
C12	H31	1.090896
C12	H32	1.088841
C13	C16	1.502142
C13	H34	1.092547
C13	H33	1.090409
C14	H38	1.091772
C14	H37	1.091731
C14	H36	1.088761
C15	H40	1.092386
C15	H39	1.091770
C15	H41	1.091618
C16	C19	1.394021
C16	C18	1.391718
C17	H42	1.078424
C18	C20	1.388398
C18	H43	1.083366
C19	C21	1.385796
C19	H44	1.083683
C20	C23	1.384605
C20	H45	1.081561
C21	C23	1.386633
C21	H46	1.081578
C22	H47	1.078448

Solvation input


CPCM Dielectric	-0.02898682Eh
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	-1400.15850991	Eh
Nuclear Repulsion	2098.55185675	Eh
Electronic Energy	-3498.71036667	Eh
One Electron Energy	-6081.08768224	Eh
Two Electron Energy	2582.37731557	Eh
Potential Energy	-2795.42244420	Eh
Kinetic Energy	1395.26393428	Eh
Virial Ratio	2.00350799
Dispersion correction	-0.027240415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.10743	32.80778	-0.29964
y	-10.39631	10.34734	-0.04897
z	2.33969	-3.42754	-1.08784
μ [Debye]			2.87076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15850991	Eh
Final Single Point Energy	-1400.18575033
CPCM Dielectric	-0.02898682	Eh
Nuclear Repulsion	2098.55185675	Eh
Dispersion correction	-0.027240415	Eh

Report data

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