ipconazole_RRR_CONF54_water

Title:	ipconazole_RRR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208369
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_RRR_CONF54_water
Cl	6.166389	0.794358	-0.256840
O	-2.311813	-0.826911	-1.361769
N	-2.776504	1.563645	0.260388
N	-2.959219	1.836565	-1.036248
N	-2.597081	3.725695	0.104868
C	-1.913693	-0.800201	-0.008903
C	-2.162396	-2.186735	0.689130
C	-0.388738	-0.578964	0.139412
C	-0.818233	-2.597223	1.309693
C	-0.037388	-1.296397	1.435318
C	-2.848653	-3.264747	-0.160862
C	-2.787796	0.204010	0.766898
C	0.150286	0.848934	0.028850
C	-1.976820	-3.868077	-1.259728
C	-3.370758	-4.379850	0.742982
C	1.651640	0.863439	-0.043665
C	-2.561073	2.697039	0.921773
C	2.307799	0.586848	-1.240899
C	2.425156	1.117992	1.084938
C	3.692001	0.563466	-1.317215
C	3.811665	1.098691	1.031012
C	-2.835588	3.140395	-1.079654
C	4.433766	0.819982	-0.174546
H	-2.847376	-1.994174	1.523320
H	0.055762	-1.161339	-0.678529
H	-0.270925	-3.272742	0.648067
H	-0.945717	-3.116099	2.260112
H	-0.371880	-0.714983	2.301566
H	1.034938	-1.456012	1.553036
H	-3.717512	-2.800243	-0.636969
H	-2.480935	0.256843	1.810552
H	-3.819492	-0.154455	0.754923
H	-0.162116	1.441332	0.891356
H	-0.251612	1.335162	-0.864096
H	-2.473144	0.084194	-1.654310
H	-2.581311	-4.501086	-1.912353
H	-1.502231	-3.114527	-1.885878
H	-1.188754	-4.502463	-0.849335
H	-4.052684	-3.997465	1.505132
H	-2.556030	-4.895189	1.256802
H	-3.913664	-5.130449	0.165234
H	-2.388416	2.729686	1.985818
H	1.731955	0.388714	-2.137084
H	1.942296	1.338500	2.029202
H	4.182539	0.350972	-2.257350
H	4.393767	1.301348	1.919687
H	-2.928158	3.685551	-2.005465

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	1.734766
O2	C6	1.410482
O2	H35	0.970423
N3	C12	1.450961
N3	N4	1.337586
N3	C17	1.329821
N4	C22	1.310397
N5	C22	1.342592
N5	C17	1.314064
C6	C7	1.572126
C6	C8	1.548041
C6	C12	1.540897
C7	C9	1.536351
C7	C11	1.534778
C7	H24	1.096426
C8	C13	1.530249
C8	C10	1.522343
C8	H25	1.098075
C9	C10	1.522383
C9	H26	1.092530
C9	H27	1.090312
C10	H28	1.095588
C10	H29	1.090513
C11	C15	1.527410
C11	C14	1.526960
C11	H30	1.094238
C12	H32	1.092262
C12	H31	1.089114
C13	C16	1.503174
C13	H34	1.093294
C13	H33	1.091992
C14	H36	1.091801
C14	H38	1.091749
C14	H37	1.088640
C15	H40	1.092413
C15	H39	1.091840
C15	H41	1.091759
C16	C18	1.392988
C16	C19	1.391714
C17	H42	1.078456
C18	C20	1.386501
C18	H43	1.083513
C19	C21	1.387692
C19	H44	1.083241
C20	C23	1.386257
C20	H45	1.081497
C21	C23	1.384940
C21	H46	1.081506
C22	H47	1.078374

Solvation input


CPCM Dielectric	-0.03039389Eh
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	-1400.15736000	Eh
Nuclear Repulsion	2108.88519697	Eh
Electronic Energy	-3509.04255696	Eh
One Electron Energy	-6101.77811099	Eh
Two Electron Energy	2592.73555403	Eh
Potential Energy	-2795.41996187	Eh
Kinetic Energy	1395.26260188	Eh
Virial Ratio	2.00350813
Dispersion correction	-0.026604125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.96699	30.92713	-1.03986
y	-27.35106	26.80948	-0.54158
z	5.69787	-4.01095	1.68692
μ [Debye]			5.22171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15736	Eh
Final Single Point Energy	-1400.18396412
CPCM Dielectric	-0.03039389	Eh
Nuclear Repulsion	2108.88519697	Eh
Dispersion correction	-0.026604125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License