ipconazole_RSR_CONF99_water

Title:	ipconazole_RSR_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208041
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_CONF99_water
Cl	5.450347	2.938680	-1.012467
O	-2.342173	0.130232	2.038400
N	-0.921906	-2.721822	0.282711
N	0.400881	-2.767870	0.096036
N	-0.643848	-4.059875	-1.410734
C	-1.814940	-0.456244	0.861372
C	-2.757047	-0.333355	-0.350283
C	-0.584847	0.325209	0.366601
C	-2.613004	1.141664	-0.762151
C	-1.195054	1.561217	-0.314390
C	-4.188375	-0.879118	-0.238714
C	-1.530155	-1.896420	1.299329
C	0.452857	0.640567	1.440362
C	-5.119812	-0.129764	0.710855
C	-4.816157	-0.944113	-1.630080
C	1.703545	1.225376	0.848043
C	-1.524950	-3.492124	-0.622691
C	1.964378	2.591069	0.895687
C	2.626937	0.401555	0.206164
C	3.110843	3.127962	0.325237
C	3.777899	0.916690	-0.368273
C	0.514942	-3.578318	-0.924764
C	4.009599	2.282368	-0.302669
H	-2.276746	-0.918329	-1.144837
H	-0.100782	-0.280770	-0.404602
H	-3.368212	1.767126	-0.280455
H	-2.758202	1.266307	-1.834616
H	-0.582412	1.895101	-1.151028
H	-1.242368	2.402182	0.382786
H	-4.120387	-1.910905	0.127380
H	-2.459161	-2.380864	1.601977
H	-0.872566	-1.906936	2.168486
H	0.712578	-0.273921	1.980452
H	0.034391	1.332189	2.174375
H	-2.667702	1.014587	1.839149
H	-5.225862	0.921891	0.437626
H	-6.118678	-0.568250	0.670334
H	-4.790407	-0.176672	1.746426
H	-5.793996	-1.427326	-1.595148
H	-4.194667	-1.509596	-2.327522
H	-4.961664	0.052751	-2.051899
H	-2.594862	-3.625954	-0.662800
H	1.266576	3.256010	1.389766
H	2.445453	-0.665732	0.156771
H	3.296872	4.192162	0.375667
H	4.484943	0.259574	-0.856169
H	1.479430	-3.838033	-1.332045

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	1.735025
O2	C6	1.416800
O2	H35	0.963200
N3	C12	1.443872
N3	N4	1.336687
N3	C17	1.332959
N4	C22	1.308384
N5	C22	1.345681
N5	C17	1.311371
C6	C7	1.539732
C6	C8	1.539024
C6	C12	1.531997
C7	C9	1.538202
C7	C11	1.535905
C7	H24	1.097360
C8	C10	1.537471
C8	C13	1.526186
C8	H25	1.093747
C9	C10	1.545023
C9	H26	1.092508
C9	H27	1.089403
C10	H29	1.093396
C10	H28	1.089391
C11	C15	1.527820
C11	C14	1.526692
C11	H30	1.096919
C12	H31	1.090566
C12	H32	1.089939
C13	C16	1.502353
C13	H33	1.093362
C13	H34	1.091893
C14	H36	1.091732
C14	H37	1.091625
C14	H38	1.087711
C15	H41	1.092173
C15	H40	1.091992
C15	H39	1.091276
C16	C19	1.394038
C16	C18	1.391194
C17	H42	1.078995
C18	C20	1.388542
C18	H43	1.083138
C19	C21	1.385661
C19	H44	1.083733
C20	C23	1.384578
C20	H45	1.081514
C21	C23	1.386746
C21	H46	1.081552
C22	H47	1.078688

Solvation input


CPCM Dielectric	-0.02942350Eh
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	-1400.15751499	Eh
Nuclear Repulsion	2118.26898155	Eh
Electronic Energy	-3518.42649654	Eh
One Electron Energy	-6120.43863880	Eh
Two Electron Energy	2602.01214227	Eh
Potential Energy	-2795.42210557	Eh
Kinetic Energy	1395.26459059	Eh
Virial Ratio	2.00350681
Dispersion correction	-0.027553569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.44607	43.22421	-2.22186
y	-5.14126	5.79194	0.65068
z	2.64437	-2.08563	0.55873
μ [Debye]			6.05366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15751499	Eh
Final Single Point Energy	-1400.18506855
CPCM Dielectric	-0.0294235	Eh
Nuclear Repulsion	2118.26898155	Eh
Dispersion correction	-0.027553569	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License