ipconazole_RRS_CONF3_gas

Title:	ipconazole_RRS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208343
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_CONF3_gas
Cl	5.154494	3.684234	-0.059976
O	-1.689587	-1.257061	1.802036
N	-1.199889	-2.677274	-0.766795
N	-0.675337	-3.374144	0.244161
N	0.177706	-4.079733	-1.697454
C	-1.808200	-0.629420	0.556719
C	-2.903733	0.464157	0.616370
C	-0.572078	0.238893	0.221693
C	-2.553992	1.407778	-0.551387
C	-1.063381	1.182832	-0.869942
C	-4.377676	0.041737	0.632695
C	-2.189842	-1.647089	-0.533909
C	0.766487	-0.439844	-0.067151
C	-4.732046	-0.898566	1.782189
C	-5.269193	1.281770	0.704308
C	1.885674	0.564862	-0.075214
C	-0.682017	-3.115582	-1.918855
C	2.412090	1.046681	1.119996
C	2.397960	1.071110	-1.264162
C	3.414227	2.002224	1.135122
C	3.399919	2.029715	-1.270694
C	0.149239	-4.200239	-0.359035
C	3.902710	2.491224	-0.066328
H	-2.714195	0.992639	1.559649
H	-0.426715	0.833294	1.132578
H	-2.756911	2.445847	-0.290008
H	-3.178472	1.191125	-1.422952
H	-0.935230	0.727389	-1.857325
H	-0.492578	2.110770	-0.891250
H	-4.609770	-0.463688	-0.314309
H	-2.362419	-1.153017	-1.490520
H	-3.122493	-2.138833	-0.251870
H	0.747036	-0.954620	-1.030067
H	0.969264	-1.197724	0.693408
H	-1.191874	-2.079713	1.690300
H	-4.500028	-0.439614	2.744642
H	-5.800232	-1.121774	1.770660
H	-4.194560	-1.843521	1.746246
H	-5.067061	1.852604	1.613747
H	-6.322979	1.000817	0.723170
H	-5.126410	1.949768	-0.145038
H	-0.954780	-2.708239	-2.880479
H	2.034582	0.664893	2.061579
H	2.011612	0.710207	-2.209795
H	3.815759	2.361825	2.072386
H	3.787806	2.411641	-2.204947
H	0.746592	-4.911279	0.189261

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	1.729242
O2	C6	1.399577
O2	H35	0.967967
N3	C12	1.447592
N3	C17	1.336992
N3	N4	1.335221
N4	C22	1.313851
N5	C22	1.344134
N5	C17	1.310622
C6	C7	1.549084
C6	C8	1.547323
C6	C12	1.539731
C7	C9	1.541556
C7	C11	1.533367
C7	H24	1.097722
C8	C13	1.528356
C8	C10	1.524489
C8	H25	1.097340
C9	C10	1.540779
C9	H27	1.093864
C9	H26	1.089533
C10	H28	1.094886
C10	H29	1.089651
C11	C15	1.528925
C11	C14	1.526789
C11	H30	1.098243
C12	H32	1.091419
C12	H31	1.090410
C13	C16	1.504021
C13	H34	1.092680
C13	H33	1.092053
C14	H37	1.091318
C14	H36	1.091231
C14	H38	1.087715
C15	H39	1.092606
C15	H40	1.090759
C15	H41	1.089953
C16	C18	1.392045
C16	C19	1.390080
C17	H42	1.079374
C18	C20	1.384763
C18	H43	1.083906
C19	C21	1.386682
C19	H44	1.083392
C20	C23	1.386080
C20	H45	1.081205
C21	C23	1.384300
C21	H46	1.081274
C22	H47	1.078442

Total SCF energy

	Value	Units
Total Energy	-1400.14277014	Eh
Nuclear Repulsion	2111.14784649	Eh
Electronic Energy	-3511.29061663	Eh
One Electron Energy	-6106.11352663	Eh
Two Electron Energy	2594.82291000	Eh
Potential Energy	-2795.39378855	Eh
Kinetic Energy	1395.25101840	Eh
Virial Ratio	2.00350600
Dispersion correction	-0.026823842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.01882	42.84369	-1.17513
y	-5.02085	5.14291	0.12206
z	3.16265	-3.73554	-0.57289
μ [Debye]			3.33744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14277014	Eh
Final Single Point Energy	-1400.16959398
Nuclear Repulsion	2111.14784649	Eh
Dispersion correction	-0.026823842	Eh

Report data

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