ipconazole_RSS_CONF21_water

Title:	ipconazole_RSS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436439
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF21_water
Cl	5.281999	-3.277921	0.346555
O	-1.936223	1.386830	-1.579319
N	-0.923448	2.587991	0.906779
N	0.136359	2.317537	1.673548
N	0.495833	4.182870	0.482641
C	-1.935602	0.694788	-0.345646
C	-3.130990	-0.299558	-0.368049
C	-0.669330	-0.205287	-0.134591
C	-2.586401	-1.548951	0.322115
C	-1.172543	-1.643580	-0.227322
C	-4.490577	0.204214	0.131358
C	-2.063546	1.698839	0.812041
C	0.507952	0.111187	-1.057985
C	-5.494378	-0.943201	0.217719
C	-5.059555	1.297675	-0.770386
C	1.709329	-0.727147	-0.725415
C	-0.691351	3.697944	0.202836
C	2.058803	-1.828219	-1.500470
C	2.489001	-0.433727	0.391505
C	3.153157	-2.619400	-1.179196
C	3.585595	-1.210618	0.729806
C	0.956122	3.296400	1.383926
C	3.908484	-2.301489	-0.063094
H	-3.260544	-0.566733	-1.425595
H	-0.326556	-0.056483	0.893425
H	-3.182654	-2.436569	0.111396
H	-2.568913	-1.419748	1.410178
H	-0.537849	-2.342282	0.318551
H	-1.203188	-1.978642	-1.269421
H	-4.378386	0.606384	1.144483
H	-2.153096	1.184315	1.767425
H	-2.944393	2.326708	0.691390
H	0.791913	1.166373	-0.974531
H	0.225649	-0.059378	-2.099123
H	-1.110003	1.870355	-1.688931
H	-6.479033	-0.569984	0.505189
H	-5.205554	-1.691902	0.955444
H	-5.603728	-1.448312	-0.745374
H	-6.027597	1.638887	-0.399986
H	-5.211673	0.918897	-1.783938
H	-4.416890	2.173958	-0.848111
H	-1.413070	4.131345	-0.471744
H	1.472715	-2.078068	-2.376431
H	2.239138	0.419384	1.011801
H	3.410423	-3.469214	-1.796756
H	4.181414	-0.964531	1.598271
H	1.923488	3.379757	1.853695

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	1.734294
O2	H35	0.963561
O2	C6	1.414522
N3	N4	1.335766
N3	C17	1.334691
N3	C12	1.448927
N4	C22	1.309223
N5	C17	1.312574
N5	C22	1.345366
C6	C12	1.537767
C6	C7	1.555049
C6	C8	1.567841
C7	C11	1.533516
C7	H24	1.098440
C7	C9	1.527706
C8	H25	1.093825
C8	C13	1.529315
C8	C10	1.526601
C9	H26	1.089856
C9	H27	1.095847
C9	C10	1.519813
C10	H29	1.095069
C10	H28	1.090412
C11	H30	1.095787
C11	C15	1.527264
C11	C14	1.526969
C12	H31	1.088813
C12	H32	1.088424
C13	H33	1.095909
C13	H34	1.092134
C13	C16	1.502236
C14	H37	1.090051
C14	H36	1.091547
C14	H38	1.092997
C15	H39	1.091204
C15	H41	1.089464
C15	H40	1.092657
C16	C18	1.391115
C16	C19	1.393375
C17	H42	1.078783
C18	C20	1.388090
C18	H43	1.083158
C19	C21	1.385830
C19	H44	1.083973
C20	C23	1.384655
C20	H45	1.081550
C21	C23	1.386704
C21	H46	1.081569
C22	H47	1.078623

Solvation input


CPCM Dielectric	-0.02908952Eh
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	-1400.15983345	Eh
Nuclear Repulsion	2119.69769077	Eh
Electronic Energy	-3519.85752422	Eh
One Electron Energy	-6123.18081617	Eh
Two Electron Energy	2603.32329195	Eh
Potential Energy	-2795.42145917	Eh
Kinetic Energy	1395.26162572	Eh
Virial Ratio	2.00351060
Dispersion correction	-0.027403735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.49850	44.56933	-1.92917
y	5.10435	-5.28516	-0.18082
z	-3.87170	3.78596	-0.08574
μ [Debye]			4.92987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15983345	Eh
Final Single Point Energy	-1400.18723719
CPCM Dielectric	-0.02908952	Eh
Nuclear Repulsion	2119.69769077	Eh
Dispersion correction	-0.027403735	Eh

Report data

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