ipconazole_RSR_CONF37_gas

Title:	ipconazole_RSR_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436582
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_CONF37_gas
Cl	5.053455	3.266091	-0.563120
O	-2.113143	-1.499413	1.326263
N	-0.591084	-2.800085	-0.876019
N	-0.265644	-3.437977	0.252944
N	1.431237	-3.532218	-1.201259
C	-1.992296	-0.960074	0.039381
C	-3.286691	-0.162824	-0.328104
C	-0.807410	0.050435	-0.105829
C	-2.773864	1.165765	-0.903919
C	-1.457209	1.429137	-0.187773
C	-4.324747	-0.013312	0.800497
C	-1.848253	-2.095694	-0.990417
C	0.275299	-0.059850	0.970976
C	-3.923358	0.922236	1.937049
C	-5.664613	0.428554	0.213434
C	1.480232	0.768393	0.624598
C	0.435496	-2.862964	-1.730553
C	1.610739	2.083531	1.058103
C	2.487609	0.241583	-0.179341
C	2.702451	2.858261	0.697944
C	3.586727	0.999723	-0.549004
C	0.954820	-3.861278	0.013025
C	3.685537	2.309736	-0.108634
H	-3.812079	-0.713269	-1.118535
H	-0.323021	-0.129816	-1.074759
H	-3.491146	1.980925	-0.793959
H	-2.590421	1.066351	-1.978031
H	-0.828457	2.155031	-0.704672
H	-1.638254	1.822019	0.815723
H	-4.473583	-1.006649	1.230705
H	-1.898610	-1.694304	-2.003303
H	-2.663825	-2.812456	-0.872218
H	0.592259	-1.097311	1.096368
H	-0.136731	0.254077	1.932636
H	-1.470310	-2.213995	1.434460
H	-4.692267	0.917271	2.711339
H	-2.989410	0.620899	2.406740
H	-3.823645	1.956144	1.599101
H	-5.608139	1.420234	-0.240487
H	-6.430093	0.474783	0.989306
H	-6.018256	-0.263591	-0.553152
H	0.412636	-2.420120	-2.714567
H	0.847205	2.515938	1.693442
H	2.421848	-0.787221	-0.516642
H	2.789657	3.878599	1.045141
H	4.363256	0.572970	-1.168733
H	1.515310	-4.427478	0.739993

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	1.729847
O2	C6	1.400556
O2	H35	0.967248
N3	C17	1.337179
N3	N4	1.336927
N3	C12	1.445589
N4	C22	1.313879
N5	C17	1.311317
N5	C22	1.345266
C6	C7	1.564005
C6	C12	1.539761
C6	C8	1.564023
C7	C11	1.540667
C7	H24	1.097180
C7	C9	1.536133
C8	C13	1.530990
C8	H25	1.098157
C8	C10	1.526359
C9	C10	1.521779
C9	H27	1.094190
C9	H26	1.091362
C10	H28	1.090613
C10	H29	1.092766
C11	C15	1.528113
C11	H30	1.092680
C11	C14	1.525816
C12	H32	1.092189
C12	H31	1.090682
C13	H33	1.092022
C13	C16	1.502607
C13	H34	1.092295
C14	H38	1.092299
C14	H37	1.087967
C14	H36	1.091224
C15	H39	1.092091
C15	H40	1.090905
C15	H41	1.091688
C16	C18	1.390880
C16	C19	1.392356
C17	H42	1.079313
C18	C20	1.386274
C18	H43	1.083335
C19	C21	1.385456
C19	H44	1.084682
C20	H45	1.081314
C20	C23	1.384885
C21	C23	1.385577
C21	H46	1.081286
C22	H47	1.078524

Total SCF energy

	Value	Units
Total Energy	-1400.14287482	Eh
Nuclear Repulsion	2134.56153146	Eh
Electronic Energy	-3534.70440628	Eh
One Electron Energy	-6153.11032499	Eh
Two Electron Energy	2618.40591871	Eh
Potential Energy	-2795.39256635	Eh
Kinetic Energy	1395.24969153	Eh
Virial Ratio	2.00350703
Dispersion correction	-0.027853438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.71426	43.49572	-1.21854
y	-2.26259	2.12750	-0.13510
z	4.79684	-5.36398	-0.56714
μ [Debye]			3.43354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14287482	Eh
Final Single Point Energy	-1400.17072826
Nuclear Repulsion	2134.56153146	Eh
Dispersion correction	-0.027853438	Eh

Report data

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