ipconazole_RRR_CONF4_octanol

Title:	ipconazole_RRR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208421
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_CONF4_octanol
Cl	3.992049	3.290106	1.268881
O	-2.638758	-0.714464	-1.275763
N	-0.962065	1.097632	0.358526
N	-1.436093	1.701339	-0.734550
N	-0.323850	3.166753	0.527685
C	-1.522023	-1.172130	-0.543756
C	-1.815918	-2.637592	-0.118594
C	-0.306139	-1.302792	-1.499079
C	-1.283580	-3.500911	-1.293076
C	-0.704867	-2.527073	-2.321126
C	-3.271887	-2.997186	0.229451
C	-1.277226	-0.285477	0.681550
C	1.049786	-1.542045	-0.814672
C	-3.330936	-4.442885	0.724297
C	-3.937371	-2.102700	1.270630
C	1.763683	-0.325628	-0.286558
C	-0.303932	1.985353	1.102448
C	1.961496	0.798008	-1.087880
C	2.289874	-0.306864	1.001541
C	2.642095	1.908932	-0.619465
C	2.982530	0.794067	1.487816
C	-1.026120	2.938620	-0.594164
C	3.147551	1.898472	0.671040
H	-1.212975	-2.845705	0.774202
H	-0.228621	-0.415609	-2.133735
H	-2.072806	-4.111232	-1.734817
H	-0.519596	-4.197117	-0.942247
H	0.135058	-2.946462	-2.878471
H	-1.464711	-2.252584	-3.054042
H	-3.861428	-2.933091	-0.691116
H	-0.453364	-0.672141	1.280181
H	-2.158471	-0.283514	1.321351
H	1.705772	-2.008192	-1.556885
H	0.957072	-2.280103	-0.012759
H	-2.466989	0.212233	-1.506410
H	-2.918018	-5.154172	0.007911
H	-2.776432	-4.560439	1.659214
H	-4.362155	-4.745421	0.917336
H	-4.928751	-2.489560	1.517044
H	-4.077909	-1.081675	0.919731
H	-3.368696	-2.072413	2.203761
H	0.167991	1.731432	2.038087
H	1.580413	0.818516	-2.101357
H	2.162262	-1.167960	1.647292
H	2.773447	2.773316	-1.256192
H	3.380726	0.785318	2.493731
H	-1.242720	3.697077	-1.330756

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	1.734138
O2	C6	1.411520
O2	H35	0.970294
N3	C12	1.454875
N3	N4	1.335657
N3	C17	1.332144
N4	C22	1.310973
N5	C22	1.343046
N5	C17	1.313946
C6	C7	1.553936
C6	C8	1.551802
C6	C12	1.532140
C7	C9	1.551809
C7	C11	1.539574
C7	H24	1.097240
C8	C13	1.537591
C8	C10	1.527616
C8	H25	1.093568
C9	C10	1.529757
C9	H27	1.091538
C9	H26	1.091102
C10	H28	1.091785
C10	H29	1.090813
C11	C14	1.529184
C11	C15	1.525460
C11	H30	1.095039
C12	H31	1.089319
C12	H32	1.089010
C13	C16	1.506062
C13	H33	1.094756
C13	H34	1.093796
C14	H37	1.093327
C14	H38	1.091881
C14	H36	1.090706
C15	H41	1.093180
C15	H39	1.092344
C15	H40	1.088748
C16	C18	1.394204
C16	C19	1.391556
C17	H42	1.078243
C18	C20	1.384478
C18	H43	1.082950
C19	C21	1.388627
C19	H44	1.083866
C20	C23	1.386001
C20	H45	1.081589
C21	C23	1.383498
C21	H46	1.081897
C22	H47	1.079231

Solvation input


CPCM Dielectric	-0.02355944Eh
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	-1400.16512590	Eh
Nuclear Repulsion	2216.37191381	Eh
Electronic Energy	-3616.53703971	Eh
One Electron Energy	-6317.00345646	Eh
Two Electron Energy	2700.46641675	Eh
Potential Energy	-2795.40550482	Eh
Kinetic Energy	1395.24037891	Eh
Virial Ratio	2.00352968
Dispersion correction	-0.030408351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.12639	29.25315	0.12677
y	-38.24772	36.43571	-1.81200
z	-3.99837	4.43030	0.43193
μ [Debye]			4.74574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1651259	Eh
Final Single Point Energy	-1400.19553425
CPCM Dielectric	-0.02355944	Eh
Nuclear Repulsion	2216.37191381	Eh
Dispersion correction	-0.030408351	Eh

Report data

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