ipconazole_RRS_CONF15_gas

Title:	ipconazole_RRS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208356
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_CONF15_gas
Cl	4.973206	1.277055	1.782520
O	-0.848791	0.056593	1.152823
N	-0.555651	-2.044093	-0.796154
N	-0.144233	-2.378944	-2.023574
N	1.182793	-3.315587	-0.479956
C	-1.652901	0.098449	0.001948
C	-3.069295	0.627609	0.349907
C	-1.209672	1.177629	-1.011185
C	-3.638936	1.059053	-1.015296
C	-2.425257	1.341364	-1.920359
C	-4.030554	-0.250256	1.159842
C	-1.790279	-1.317997	-0.590631
C	0.108360	1.018478	-1.769041
C	-3.455492	-0.708488	2.497772
C	-5.335719	0.507310	1.404561
C	1.334418	1.082728	-0.893351
C	0.244326	-2.619764	0.113828
C	2.235244	0.025086	-0.828142
C	1.602174	2.212888	-0.119486
C	3.353552	0.072672	-0.008266
C	2.716462	2.281840	0.698823
C	0.900377	-3.136714	-1.785869
C	3.587314	1.203508	0.753939
H	-2.886533	1.528658	0.949889
H	-1.130350	2.093058	-0.410268
H	-4.280651	1.933869	-0.915954
H	-4.266693	0.268882	-1.436220
H	-2.377510	0.638382	-2.756273
H	-2.454641	2.337300	-2.363864
H	-4.285511	-1.138707	0.568026
H	-2.297632	-1.305412	-1.553834
H	-2.402274	-1.919938	0.081286
H	0.158825	1.834439	-2.497962
H	0.109926	0.097362	-2.354156
H	0.070090	0.207458	0.908467
H	-2.571034	-1.333310	2.392512
H	-3.169341	0.146944	3.111950
H	-4.200196	-1.281044	3.053076
H	-5.845146	0.774369	0.478686
H	-5.151336	1.429020	1.961632
H	-6.028612	-0.095817	1.992643
H	0.102858	-2.511478	1.177339
H	2.070472	-0.855692	-1.433218
H	0.930559	3.062469	-0.154678
H	4.031627	-0.768242	0.034645
H	2.907813	3.166472	1.290268
H	1.474953	-3.579716	-2.584610

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	1.727450
O2	C6	1.404585
O2	H35	0.962711
N3	C12	1.446984
N3	C17	1.341427
N3	N4	1.337142
N4	C22	1.312223
N5	C22	1.348022
N5	C17	1.310523
C6	C7	1.551534
C6	C8	1.545160
C6	C12	1.541539
C7	C9	1.540913
C7	C11	1.533186
C7	H24	1.097848
C8	C13	1.528687
C8	C10	1.526779
C8	H25	1.097909
C9	C10	1.540083
C9	H27	1.093447
C9	H26	1.089482
C10	H28	1.093259
C10	H29	1.090618
C11	C15	1.528806
C11	C14	1.526673
C11	H30	1.097540
C12	H32	1.090112
C12	H31	1.088727
C13	C16	1.508038
C13	H33	1.095292
C13	H34	1.091245
C14	H37	1.091266
C14	H38	1.091223
C14	H36	1.088002
C15	H40	1.092646
C15	H41	1.090735
C15	H39	1.089991
C16	C19	1.395644
C16	C18	1.390808
C17	H42	1.078330
C18	C20	1.387470
C18	H43	1.081220
C19	C21	1.384204
C19	H44	1.083556
C20	C23	1.383615
C20	H45	1.081094
C21	C23	1.387163
C21	H46	1.081201
C22	H47	1.079062

Total SCF energy

	Value	Units
Total Energy	-1400.13926190	Eh
Nuclear Repulsion	2183.67816986	Eh
Electronic Energy	-3583.81743176	Eh
One Electron Energy	-6251.14973175	Eh
Two Electron Energy	2667.33229999	Eh
Potential Energy	-2795.37927105	Eh
Kinetic Energy	1395.24000915	Eh
Virial Ratio	2.00351141
Dispersion correction	-0.029227296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.68967	44.32626	-1.36340
y	2.76307	-1.92568	0.83739
z	-2.78716	2.39202	-0.39514
μ [Debye]			4.18914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1392619	Eh
Final Single Point Energy	-1400.1684892
Nuclear Repulsion	2183.67816986	Eh
Dispersion correction	-0.029227296	Eh

Report data

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