ipconazole_RSR_CONF99_gas

Title:	ipconazole_RSR_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436568
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_RSR_CONF99_gas
Cl	5.390156	2.970800	-1.086792
O	-2.365152	0.137800	2.033355
N	-0.934775	-2.720729	0.310385
N	0.385695	-2.712571	0.104304
N	-0.608164	-4.149166	-1.298550
C	-1.825269	-0.449290	0.866394
C	-2.747673	-0.327264	-0.362124
C	-0.586355	0.324075	0.382146
C	-2.590894	1.148163	-0.774591
C	-1.190778	1.573469	-0.276055
C	-4.183048	-0.866021	-0.278525
C	-1.552458	-1.888788	1.312206
C	0.468070	0.607602	1.447241
C	-5.111386	-0.158308	0.706243
C	-4.809524	-0.868920	-1.672922
C	1.705967	1.210816	0.845168
C	-1.510085	-3.586607	-0.535858
C	1.968915	2.573272	0.918558
C	2.610310	0.402640	0.159885
C	3.096506	3.124047	0.326967
C	3.741756	0.934017	-0.435192
C	0.535129	-3.579980	-0.868250
C	3.977824	2.297562	-0.348230
H	-2.255876	-0.917316	-1.145688
H	-0.113285	-0.272821	-0.402708
H	-3.370534	1.773358	-0.331124
H	-2.694640	1.268876	-1.852301
H	-0.557485	1.944151	-1.080723
H	-1.262799	2.394523	0.444262
H	-4.118543	-1.913867	0.041756
H	-2.492348	-2.359657	1.605347
H	-0.909547	-1.890681	2.192751
H	0.738843	-0.325771	1.947121
H	0.060532	1.268059	2.215970
H	-2.668637	1.026571	1.830065
H	-5.215865	0.904120	0.475970
H	-6.112365	-0.588421	0.646608
H	-4.775985	-0.252937	1.736127
H	-5.785640	-1.355663	-1.662389
H	-4.185463	-1.396600	-2.396578
H	-4.959354	0.146416	-2.045168
H	-2.572951	-3.775263	-0.554308
H	1.285008	3.223833	1.450578
H	2.421658	-0.662968	0.095312
H	3.288914	4.185943	0.394457
H	4.438047	0.294125	-0.959714
H	1.504983	-3.814543	-1.278034

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	1.730146
O2	C6	1.413487
O2	H35	0.960908
N3	N4	1.336479
N3	C17	1.340468
N3	C12	1.441285
N4	C22	1.311713
N5	C22	1.347683
N5	C17	1.308294
C6	C7	1.541096
C6	C12	1.531447
C6	C8	1.538667
C7	C9	1.539998
C7	C11	1.535431
C7	H24	1.097269
C8	C10	1.536080
C8	H25	1.093653
C8	C13	1.525328
C9	C10	1.545881
C9	H27	1.089401
C9	H26	1.093330
C10	H28	1.089016
C10	H29	1.094611
C11	H30	1.097598
C11	C15	1.528667
C11	C14	1.527232
C12	H31	1.091349
C12	H32	1.090274
C13	H34	1.092353
C13	C16	1.502913
C13	H33	1.092878
C14	H38	1.087249
C14	H36	1.092106
C14	H37	1.091106
C15	H40	1.091593
C15	H39	1.090794
C15	H41	1.091752
C16	C19	1.393053
C16	C18	1.389537
C17	H42	1.079637
C18	H43	1.083515
C18	C20	1.387370
C19	C21	1.384431
C19	H44	1.084103
C20	H45	1.081295
C20	C23	1.384084
C21	C23	1.386559
C21	H46	1.081391
C22	H47	1.078684

Total SCF energy

	Value	Units
Total Energy	-1400.14050718	Eh
Nuclear Repulsion	2118.84782019	Eh
Electronic Energy	-3518.98832737	Eh
One Electron Energy	-6121.58586496	Eh
Two Electron Energy	2602.59753759	Eh
Potential Energy	-2795.39409011	Eh
Kinetic Energy	1395.25358293	Eh
Virial Ratio	2.00350253
Dispersion correction	-0.027546399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.11536	43.51105	-1.60431
y	-5.18596	5.58857	0.40261
z	2.76871	-2.38602	0.38270
μ [Debye]			4.31534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14050718	Eh
Final Single Point Energy	-1400.16805358
Nuclear Repulsion	2118.84782019	Eh
Dispersion correction	-0.027546399	Eh

Report data

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