ipconazole_RSR_CONF69_gas

Title:	ipconazole_RSR_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208229
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_RSR_CONF69_gas
Cl	5.476005	0.828019	-0.153102
O	-1.167376	0.468688	1.238331
N	-0.306501	-2.028256	-0.088106
N	-0.248648	-2.175004	1.238187
N	-0.393357	-4.174786	0.250644
C	-1.354459	0.246970	-0.134657
C	-2.811028	-0.173108	-0.470493
C	-1.221429	1.614820	-0.866085
C	-3.568290	1.144770	-0.324123
C	-2.657685	2.174842	-0.986777
C	-3.457499	-1.373633	0.248352
C	-0.287214	-0.712225	-0.690528
C	-0.272246	2.623006	-0.208493
C	-3.925301	-1.095978	1.675871
C	-4.635033	-1.892527	-0.577802
C	1.169947	2.201617	-0.172231
C	-0.392113	-3.232115	-0.661497
C	1.942847	2.241300	-1.330010
C	1.768614	1.738026	0.995252
C	3.263557	1.822066	-1.336150
C	3.089670	1.318116	1.009834
C	-0.308773	-3.478369	1.396395
C	3.830218	1.357087	-0.160184
H	-2.801686	-0.421198	-1.543049
H	-0.841562	1.416410	-1.875046
H	-3.694107	1.383079	0.733225
H	-4.563718	1.115185	-0.769304
H	-2.924213	2.307385	-2.036982
H	-2.746664	3.156648	-0.518535
H	-2.735164	-2.191083	0.295212
H	0.707365	-0.288375	-0.546698
H	-0.435789	-0.850957	-1.761718
H	-0.624443	2.850696	0.797962
H	-0.349657	3.554312	-0.777926
H	-0.927599	-0.371315	1.658873
H	-4.272370	-2.021420	2.137871
H	-3.142756	-0.683865	2.308059
H	-4.763193	-0.396771	1.694517
H	-5.089029	-2.763733	-0.103497
H	-4.324587	-2.190805	-1.580774
H	-5.416651	-1.137498	-0.684173
H	-0.450274	-3.374081	-1.729685
H	1.507710	2.610934	-2.251778
H	1.189239	1.691299	1.907282
H	3.848969	1.862229	-2.244494
H	3.538515	0.958491	1.925526
H	-0.286044	-3.934358	2.373427

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	1.728750
O2	C6	1.403301
O2	H35	0.969512
N3	C12	1.447488
N3	C17	1.336182
N3	N4	1.335640
N4	C22	1.314308
N5	C22	1.343464
N5	C17	1.311728
C6	C8	1.556823
C6	C7	1.552689
C6	C12	1.538850
C7	C11	1.541403
C7	C9	1.526981
C7	H24	1.100914
C8	C10	1.546293
C8	C13	1.532911
C8	H25	1.096206
C9	C10	1.526224
C9	H26	1.091149
C9	H27	1.090843
C10	H28	1.091575
C10	H29	1.091380
C11	C15	1.529172
C11	C14	1.527659
C11	H30	1.091874
C12	H31	1.090653
C12	H32	1.090307
C13	C16	1.502932
C13	H34	1.094339
C13	H33	1.090338
C14	H38	1.091467
C14	H36	1.091029
C14	H37	1.087141
C15	H41	1.091930
C15	H40	1.091467
C15	H39	1.090907
C16	C18	1.392624
C16	C19	1.391523
C17	H42	1.079149
C18	C20	1.385666
C18	H43	1.084265
C19	C21	1.386263
C19	H44	1.081507
C20	C23	1.385715
C20	H45	1.081392
C21	C23	1.385234
C21	H46	1.081334
C22	H47	1.078441

Total SCF energy

	Value	Units
Total Energy	-1400.14235739	Eh
Nuclear Repulsion	2171.66654801	Eh
Electronic Energy	-3571.80890541	Eh
One Electron Energy	-6227.53927400	Eh
Two Electron Energy	2655.73036859	Eh
Potential Energy	-2795.39461545	Eh
Kinetic Energy	1395.25225805	Eh
Virial Ratio	2.00350481
Dispersion correction	-0.028392849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.79143	43.99162	-0.79980
y	0.97879	-0.48913	0.48965
z	-2.21540	1.33526	-0.88015
μ [Debye]			3.26906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14235739	Eh
Final Single Point Energy	-1400.17075024
Nuclear Repulsion	2171.66654801	Eh
Dispersion correction	-0.028392849	Eh

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