ipconazole_RRR_CONF115_gas

Title:	ipconazole_RRR_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436717
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_RRR_CONF115_gas
Cl	6.103770	1.503893	-0.372574
O	-2.501031	-0.813486	-1.317806
N	-2.774433	1.508256	0.254538
N	-1.806833	2.430360	0.259789
N	-3.584107	3.176234	-0.882825
C	-1.823018	-0.752685	-0.081795
C	-1.768311	-2.170768	0.524268
C	-0.335914	-0.412111	-0.318172
C	-0.496495	-2.816788	-0.075463
C	0.181431	-1.723541	-0.913046
C	-3.057206	-3.013245	0.449752
C	-2.588469	0.203663	0.841513
C	0.433399	-0.014230	0.951826
C	-3.324396	-3.700316	-0.888375
C	-3.046315	-4.058801	1.564375
C	1.857465	0.356088	0.650727
C	-3.824790	1.968153	-0.438281
C	2.146296	1.591015	0.075489
C	2.913285	-0.510142	0.908148
C	3.444830	1.950772	-0.242272
C	4.221095	-0.167057	0.598296
C	-2.337967	3.413051	-0.429211
C	4.478121	1.064157	0.020414
H	-1.584763	-2.013581	1.594596
H	-0.241991	0.421522	-1.024354
H	-0.720015	-3.692385	-0.682905
H	0.162956	-3.164389	0.721810
H	1.269582	-1.789168	-0.901656
H	-0.124250	-1.806132	-1.956598
H	-3.903622	-2.343276	0.644128
H	-2.096287	0.325742	1.805098
H	-3.580991	-0.206921	1.035472
H	0.413945	-0.825259	1.685421
H	-0.048273	0.846967	1.416323
H	-2.251263	-0.054960	-1.853125
H	-2.613168	-4.506369	-1.076190
H	-4.315177	-4.157491	-0.874941
H	-3.285492	-3.011857	-1.727201
H	-2.199296	-4.740388	1.457463
H	-3.953284	-4.664763	1.546560
H	-2.976445	-3.599452	2.552061
H	-4.729182	1.397587	-0.582412
H	1.337106	2.286043	-0.118011
H	2.716572	-1.473660	1.363634
H	3.654864	2.914189	-0.686043
H	5.032035	-0.851385	0.806142
H	-1.807928	4.336025	-0.604828

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	1.729318
O2	C6	1.411071
O2	H35	0.961412
N3	C12	1.442597
N3	N4	1.336620
N3	C17	1.339684
N4	C22	1.312443
N5	C22	1.347113
N5	C17	1.309583
C6	C7	1.543135
C6	C12	1.533954
C6	C8	1.543808
C7	C9	1.547429
C7	H24	1.097269
C7	C11	1.541613
C8	H25	1.096567
C8	C13	1.537220
C8	C10	1.530153
C9	H27	1.091488
C9	H26	1.088860
C9	C10	1.535030
C10	H29	1.090533
C10	H28	1.090188
C11	C15	1.528297
C11	H30	1.096841
C11	C14	1.527757
C12	H31	1.088872
C12	H32	1.091467
C13	C16	1.501919
C13	H34	1.090608
C13	H33	1.093759
C14	H38	1.085872
C14	H37	1.091255
C14	H36	1.091257
C15	H41	1.091516
C15	H39	1.092443
C15	H40	1.090917
C16	C18	1.392612
C16	C19	1.389739
C17	H42	1.079001
C18	C20	1.384409
C18	H43	1.084110
C19	H44	1.083758
C19	C21	1.387113
C20	C23	1.386644
C20	H45	1.081304
C21	C23	1.384160
C21	H46	1.081262
C22	H47	1.078732

Total SCF energy

	Value	Units
Total Energy	-1400.13978370	Eh
Nuclear Repulsion	2108.23241388	Eh
Electronic Energy	-3508.37219759	Eh
One Electron Energy	-6100.39135319	Eh
Two Electron Energy	2592.01915560	Eh
Potential Energy	-2795.39955123	Eh
Kinetic Energy	1395.25976752	Eh
Virial Ratio	2.00349757
Dispersion correction	-0.026856267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.57210	31.93913	-0.63297
y	-30.72411	29.72891	-0.99520
z	4.51368	-3.95431	0.55937
μ [Debye]			3.31798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1397837	Eh
Final Single Point Energy	-1400.16663997
Nuclear Repulsion	2108.23241388	Eh
Dispersion correction	-0.026856267	Eh

Report data

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