ipconazole_RRR_CONF46_gas

Title:	ipconazole_RRR_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208455
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_RRR_CONF46_gas
Cl	6.086955	0.485239	-0.223216
O	-2.434894	-0.773297	-1.360565
N	-2.834938	1.624590	0.339105
N	-2.919794	1.958996	-0.951087
N	-2.663040	3.792793	0.300238
C	-2.040558	-0.748100	-0.019178
C	-2.278827	-2.132965	0.660948
C	-0.521909	-0.530949	0.165279
C	-1.130331	-2.289359	1.685960
C	-0.257682	-1.033381	1.576338
C	-2.438957	-3.324968	-0.299922
C	-2.925528	0.244208	0.764554
C	0.075473	0.838436	-0.158881
C	-1.223376	-3.633511	-1.169572
C	-2.844885	-4.564894	0.495799
C	1.578346	0.781923	-0.181016
C	-2.686505	2.733502	1.071536
C	2.336120	1.237274	0.891814
C	2.251256	0.233442	-1.269452
C	3.720081	1.150291	0.889527
C	3.632621	0.138353	-1.291917
C	-2.806037	3.267555	-0.928819
C	4.361522	0.598373	-0.206285
H	-3.231486	-2.084525	1.203053
H	-0.058758	-1.245384	-0.526179
H	-0.527904	-3.169383	1.453540
H	-1.504028	-2.443544	2.698715
H	-0.548816	-0.276846	2.313584
H	0.797401	-1.241672	1.754582
H	-3.266538	-3.080322	-0.970852
H	-2.687809	0.222645	1.828369
H	-3.964331	-0.078218	0.657703
H	-0.237427	1.586017	0.573243
H	-0.286054	1.179565	-1.132175
H	-2.576396	0.135287	-1.664229
H	-0.989114	-2.815763	-1.847960
H	-0.332803	-3.854193	-0.576502
H	-1.419540	-4.515751	-1.781921
H	-3.055483	-5.401701	-0.171709
H	-3.742147	-4.386964	1.091943
H	-2.055484	-4.888692	1.177364
H	-2.599443	2.722209	2.147350
H	1.839045	1.672208	1.750817
H	1.685926	-0.124953	-2.122036
H	4.293830	1.511294	1.731994
H	4.139797	-0.286174	-2.147431
H	-2.829509	3.856854	-1.831733

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	1.729221
O2	C6	1.398376
O2	H35	0.968380
N3	C12	1.447297
N3	C17	1.337226
N3	N4	1.335524
N4	C22	1.313683
N5	C22	1.344211
N5	C17	1.310553
C6	C7	1.561152
C6	C8	1.545145
C6	C12	1.543400
C7	C9	1.547305
C7	C11	1.539410
C7	H24	1.097171
C8	C13	1.528777
C8	C10	1.520967
C8	H25	1.096832
C9	C10	1.533302
C9	H26	1.091503
C9	H27	1.090456
C10	H28	1.095735
C10	H29	1.090118
C11	C15	1.528190
C11	C14	1.526148
C11	H30	1.093110
C12	H32	1.092926
C12	H31	1.090265
C13	C16	1.504098
C13	H34	1.092873
C13	H33	1.092149
C14	H37	1.092498
C14	H38	1.091695
C14	H36	1.088026
C15	H41	1.092030
C15	H40	1.091845
C15	H39	1.090947
C16	C19	1.392240
C16	C18	1.390155
C17	H42	1.079390
C18	C20	1.386694
C18	H43	1.083576
C19	C21	1.384816
C19	H44	1.083949
C20	C23	1.384509
C20	H45	1.081324
C21	C23	1.386186
C21	H46	1.081367
C22	H47	1.078461

Total SCF energy

	Value	Units
Total Energy	-1400.14107324	Eh
Nuclear Repulsion	2120.48153020	Eh
Electronic Energy	-3520.62260344	Eh
One Electron Energy	-6124.89349932	Eh
Two Electron Energy	2604.27089589	Eh
Potential Energy	-2795.38609351	Eh
Kinetic Energy	1395.24502027	Eh
Virial Ratio	2.00350910
Dispersion correction	-0.027016611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.79796	28.97314	-0.82483
y	-25.73386	25.29301	-0.44084
z	5.30190	-4.44481	0.85709
μ [Debye]			3.22446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14107324	Eh
Final Single Point Energy	-1400.16808985
Nuclear Repulsion	2120.4815302	Eh
Dispersion correction	-0.027016611	Eh

Report data

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