ipconazole_RSR_CONF262_gas

Title:	ipconazole_RSR_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208253
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF262_gas
Cl	5.377812	3.026689	-0.987704
O	-2.268091	0.163289	2.060856
N	-0.953403	-2.702537	0.123249
N	0.360184	-2.691373	-0.124021
N	-0.687543	-4.039316	-1.574546
C	-1.835347	-0.452545	0.866643
C	-2.825294	-0.213173	-0.299478
C	-0.582907	0.307559	0.406257
C	-2.459611	1.197085	-0.831479
C	-1.146577	1.607255	-0.154296
C	-4.332021	-0.325546	-0.011076
C	-1.531491	-1.930228	1.197153
C	0.502825	0.486986	1.465629
C	-5.114912	-0.134253	-1.310274
C	-4.788628	-1.633012	0.636394
C	1.731047	1.127440	0.882839
C	-1.560410	-3.515094	-0.753424
C	2.002715	2.478840	1.060047
C	2.614485	0.374525	0.113191
C	3.119047	3.071944	0.488937
C	3.734890	0.948808	-0.463395
C	0.472679	-3.500988	-1.149551
C	3.979904	2.299802	-0.271729
H	-2.586460	-0.946797	-1.079276
H	-0.150525	-0.257365	-0.425553
H	-3.250614	1.915226	-0.605826
H	-2.359906	1.181886	-1.917078
H	-0.451304	2.089670	-0.840848
H	-1.336854	2.313759	0.656569
H	-4.608049	0.499779	0.658358
H	-2.434905	-2.449613	1.513721
H	-0.838724	-1.967817	2.037771
H	0.780591	-0.484839	1.881533
H	0.119101	1.088745	2.291442
H	-3.177902	-0.083625	2.243106
H	-4.884203	0.811145	-1.799082
H	-4.888859	-0.934676	-2.018548
H	-6.189858	-0.152318	-1.126001
H	-4.501991	-2.498822	0.035551
H	-5.875923	-1.652838	0.720944
H	-4.400747	-1.789212	1.644434
H	-2.623755	-3.699794	-0.747829
H	1.332425	3.085368	1.657358
H	2.418618	-0.681533	-0.033530
H	3.317980	4.124442	0.636978
H	4.415324	0.351713	-1.054880
H	1.427777	-3.717728	-1.601491

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	1.730645
O2	C6	1.411617
O2	H35	0.960176
N3	C12	1.443578
N3	C17	1.340620
N3	N4	1.336704
N4	C22	1.311428
N5	C22	1.347788
N5	C17	1.308032
C6	C7	1.548267
C6	C12	1.544381
C6	C8	1.535682
C7	C9	1.550992
C7	C11	1.538190
C7	H24	1.096964
C8	C13	1.527507
C8	C10	1.523533
C8	H25	1.094532
C9	C10	1.533256
C9	H26	1.091939
C9	H27	1.090274
C10	H29	1.092179
C10	H28	1.089717
C11	C14	1.528865
C11	C15	1.528782
C11	H30	1.097950
C12	H32	1.089944
C12	H31	1.089097
C13	C16	1.502782
C13	H33	1.092966
C13	H34	1.091478
C14	H37	1.092442
C14	H38	1.090776
C14	H36	1.089007
C15	H39	1.092154
C15	H41	1.091327
C15	H40	1.090758
C16	C19	1.392732
C16	C18	1.389780
C17	H42	1.079281
C18	C20	1.387132
C18	H43	1.083488
C19	C21	1.384760
C19	H44	1.084043
C20	C23	1.384157
C20	H45	1.081315
C21	C23	1.386345
C21	H46	1.081373
C22	H47	1.078628

Total SCF energy

	Value	Units
Total Energy	-1400.14058834	Eh
Nuclear Repulsion	2119.14349068	Eh
Electronic Energy	-3519.28407902	Eh
One Electron Energy	-6122.32915457	Eh
Two Electron Energy	2603.04507555	Eh
Potential Energy	-2795.39625153	Eh
Kinetic Energy	1395.25566319	Eh
Virial Ratio	2.00350110
Dispersion correction	-0.027395835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.42694	43.34593	-2.08101
y	-7.74598	7.62542	-0.12057
z	3.83504	-3.20634	0.62870
μ [Debye]			5.53412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14058834	Eh
Nuclear Repulsion	2119.14349068	Eh
Dispersion correction	-0.027395835	Eh

Report data

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