ipconazole_RRS_CONF26_water

Title:	ipconazole_RRS_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208304
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_RRS_CONF26_water
Cl	4.983413	1.523873	1.657509
O	-0.779299	0.121945	1.093276
N	-0.589025	-2.150992	-0.549187
N	-0.195795	-2.634379	-1.732031
N	1.145967	-3.385091	-0.100307
C	-1.640068	0.097416	-0.018856
C	-3.050421	0.695152	0.250116
C	-1.172924	1.026121	-1.159107
C	-3.602375	0.972912	-1.161058
C	-2.378345	1.082997	-2.091273
C	-4.031938	-0.063670	1.148733
C	-1.805234	-1.378597	-0.400324
C	0.152120	0.763801	-1.868232
C	-3.471564	-0.383339	2.532030
C	-5.318472	0.746541	1.303210
C	1.365034	0.947588	-0.996263
C	0.218010	-2.608536	0.408360
C	1.626863	2.177922	-0.393935
C	2.265105	-0.088351	-0.775495
C	2.733292	2.365108	0.419533
C	3.378398	0.075422	0.036616
C	0.847706	-3.357586	-1.412686
C	3.599855	1.304136	0.634387
H	-2.859197	1.661127	0.739199
H	-1.093154	2.018265	-0.692429
H	-4.201216	1.883007	-1.177033
H	-4.265099	0.163800	-1.478976
H	-2.348323	0.256279	-2.806185
H	-2.379832	1.999544	-2.681276
H	-4.304654	-1.006031	0.658593
H	-2.357885	-1.481828	-1.331268
H	-2.397389	-1.881839	0.362906
H	0.212310	1.475392	-2.697627
H	0.161760	-0.225499	-2.326240
H	-0.544182	1.037170	1.280999
H	-3.153523	0.526225	3.046139
H	-4.236484	-0.857756	3.149666
H	-2.616583	-1.056996	2.504649
H	-5.818780	0.921358	0.350056
H	-5.115310	1.721356	1.754689
H	-6.028673	0.227810	1.949928
H	0.088071	-2.376737	1.452682
H	0.961680	3.016922	-0.561325
H	2.107956	-1.045635	-1.253782
H	2.917357	3.328221	0.876225
H	4.060738	-0.748408	0.196975
H	1.412622	-3.893822	-2.159341

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	1.734732
O2	C6	1.406543
O2	H35	0.963409
N3	C12	1.448419
N3	N4	1.336942
N3	C17	1.333247
N4	C22	1.309162
N5	C22	1.346126
N5	C17	1.312587
C6	C7	1.555227
C6	C8	1.543013
C6	C12	1.533431
C7	C9	1.540525
C7	C11	1.531894
C7	H24	1.099489
C8	C13	1.525586
C8	C10	1.524863
C8	H25	1.099319
C9	C10	1.541320
C9	H27	1.093132
C9	H26	1.089559
C10	H28	1.093372
C10	H29	1.090029
C11	C15	1.528226
C11	C14	1.526341
C11	H30	1.096657
C12	H32	1.089229
C12	H31	1.087537
C13	C16	1.505081
C13	H33	1.094477
C13	H34	1.090220
C14	H36	1.092138
C14	H37	1.091626
C14	H38	1.088832
C15	H40	1.093331
C15	H41	1.091655
C15	H39	1.090583
C16	C18	1.394660
C16	C19	1.389977
C17	H42	1.077601
C18	C20	1.385985
C18	H43	1.083701
C19	C21	1.387720
C19	H44	1.081595
C20	C23	1.386635
C20	H45	1.081681
C21	C23	1.384237
C21	H46	1.081665
C22	H47	1.078968

Solvation input


CPCM Dielectric	-0.02877666Eh
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	-1400.15373611	Eh
Nuclear Repulsion	2180.97397944	Eh
Electronic Energy	-3581.12771556	Eh
One Electron Energy	-6246.12022486	Eh
Two Electron Energy	2664.99250930	Eh
Potential Energy	-2795.41460139	Eh
Kinetic Energy	1395.26086528	Eh
Virial Ratio	2.00350678
Dispersion correction	-0.029006243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.14084	43.50738	-2.63346
y	3.23674	-1.61044	1.62630
z	-2.97915	2.61658	-0.36258
μ [Debye]			7.92104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15373611	Eh
Final Single Point Energy	-1400.18274236
CPCM Dielectric	-0.02877666	Eh
Nuclear Repulsion	2180.97397944	Eh
Dispersion correction	-0.029006243	Eh

Report data

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