ipconazole_RRR_CONF17_gas

Title:	ipconazole_RRR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436716
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_CONF17_gas
Cl	6.242904	1.054821	-0.239339
O	-2.182848	-0.881902	-1.461494
N	-2.701405	1.400504	0.328138
N	-2.880452	1.740625	-0.951515
N	-2.746925	3.575994	0.315402
C	-1.771240	-0.913217	-0.123117
C	-1.960702	-2.359048	0.468344
C	-0.240033	-0.648845	-0.006153
C	-0.544624	-2.871605	0.748717
C	0.243917	-1.613167	1.067211
C	-2.839395	-3.313173	-0.349253
C	-2.644200	0.013161	0.745850
C	0.241326	0.792510	0.170658
C	-2.778260	-4.724791	0.233389
C	-4.296017	-2.860044	-0.407381
C	1.739458	0.885477	0.078765
C	-2.626966	2.510817	1.069226
C	2.372487	0.856302	-1.160476
C	2.534751	0.969761	1.215729
C	3.752090	0.907584	-1.268354
C	3.917673	1.020661	1.129410
C	-2.895770	3.053609	-0.913816
C	4.519510	0.988427	-0.116991
H	-2.448886	-2.252073	1.449135
H	0.165102	-1.010165	-0.958852
H	-0.126718	-3.348637	-0.143762
H	-0.520054	-3.610826	1.549511
H	-0.008035	-1.241761	2.068548
H	1.324095	-1.759991	1.045634
H	-2.449573	-3.350251	-1.370329
H	-2.278554	0.008051	1.773960
H	-3.662945	-0.381280	0.761999
H	-0.078660	1.186866	1.139018
H	-0.198869	1.435174	-0.595634
H	-2.394364	0.030702	-1.708988
H	-3.432688	-5.397440	-0.323066
H	-1.775255	-5.149808	0.198241
H	-3.108666	-4.738865	1.275335
H	-4.727465	-2.800641	0.596220
H	-4.898306	-3.573998	-0.971388
H	-4.408574	-1.892091	-0.890455
H	-2.484465	2.496918	2.138973
H	1.776083	0.797465	-2.063529
H	2.069352	0.998077	2.193754
H	4.227813	0.889426	-2.239143
H	4.521137	1.087689	2.024085
H	-3.020740	3.647897	-1.805019

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	1.729007
O2	H35	0.968937
O2	C6	1.400591
N3	C17	1.336992
N3	C12	1.449992
N3	N4	1.336133
N4	C22	1.313614
N5	C22	1.343882
N5	C17	1.310436
C6	C8	1.558258
C6	C7	1.573578
C6	C12	1.541213
C7	H24	1.100781
C7	C11	1.533271
C7	C9	1.531862
C8	C13	1.529860
C8	H25	1.096504
C8	C10	1.521918
C9	H27	1.090102
C9	C10	1.518849
C9	H26	1.094862
C10	H28	1.097314
C10	H29	1.090324
C11	C15	1.526582
C11	H30	1.093587
C11	C14	1.528357
C12	H32	1.092559
C12	H31	1.091207
C13	C16	1.503824
C13	H33	1.093448
C13	H34	1.092699
C14	H37	1.089905
C14	H36	1.091043
C14	H38	1.093169
C15	H41	1.087641
C15	H40	1.091140
C15	H39	1.094025
C16	C18	1.391868
C16	C19	1.390065
C17	H42	1.079286
C18	C20	1.384764
C18	H43	1.083819
C19	C21	1.386548
C19	H44	1.083481
C20	H45	1.081237
C20	C23	1.386040
C21	H46	1.081252
C21	C23	1.384472
C22	H47	1.078443

Total SCF energy

	Value	Units
Total Energy	-1400.14205928	Eh
Nuclear Repulsion	2103.81274153	Eh
Electronic Energy	-3503.95480081	Eh
One Electron Energy	-6091.52644388	Eh
Two Electron Energy	2587.57164306	Eh
Potential Energy	-2795.39400806	Eh
Kinetic Energy	1395.25194878	Eh
Virial Ratio	2.00350482
Dispersion correction	-0.026454075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.81126	34.18319	-0.62807
y	-27.68829	27.14950	-0.53879
z	5.12330	-4.26414	0.85915
μ [Debye]			3.03200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14205928	Eh
Final Single Point Energy	-1400.16851336
Nuclear Repulsion	2103.81274153	Eh
Dispersion correction	-0.026454075	Eh

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