ipconazole_RSR_CONF116_gas

Title:	ipconazole_RSR_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208275
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_RSR_CONF116_gas
Cl	5.096259	3.411225	-0.831826
O	-2.109555	-1.150414	1.533094
N	-0.713019	-2.719028	-0.443131
N	0.375485	-2.649223	-1.217482
N	0.682187	-4.140805	0.427366
C	-1.970049	-0.654003	0.220362
C	-3.187378	0.212292	-0.248243
C	-0.759028	0.302365	0.102768
C	-2.728461	1.687200	-0.119509
C	-1.335405	1.658105	0.499223
C	-4.533800	-0.051105	0.446530
C	-1.858944	-1.880586	-0.688171
C	0.494419	-0.058729	0.908398
C	-5.623583	0.810880	-0.193609
C	-4.989822	-1.507864	0.410441
C	1.659585	0.801764	0.503147
C	-0.511142	-3.611453	0.535051
C	2.072687	1.885555	1.268192
C	2.338903	0.538344	-0.684211
C	3.127199	2.693214	0.867545
C	3.393428	1.333268	-1.100197
C	1.184167	-3.518381	-0.657380
C	3.781007	2.411503	-0.319306
H	-3.343072	-0.001767	-1.313197
H	-0.485406	0.348371	-0.958306
H	-3.415364	2.279429	0.486712
H	-2.699018	2.164434	-1.100067
H	-0.706790	2.488745	0.178652
H	-1.397940	1.733170	1.592488
H	-4.442671	0.249078	1.497484
H	-1.791334	-1.559937	-1.726042
H	-2.755990	-2.492843	-0.593977
H	0.768486	-1.104002	0.779036
H	0.300755	0.073075	1.976246
H	-2.050154	-0.425408	2.160659
H	-6.575952	0.674229	0.320271
H	-5.394519	1.875841	-0.171582
H	-5.774348	0.529888	-1.238718
H	-5.986144	-1.600292	0.845732
H	-4.332293	-2.167545	0.971506
H	-5.059026	-1.873699	-0.617425
H	-1.248476	-3.835072	1.289295
H	1.566961	2.108667	2.200229
H	2.037450	-0.307964	-1.291466
H	3.438210	3.531720	1.475301
H	3.914047	1.115023	-2.022474
H	2.169252	-3.713686	-1.051400

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	1.729742
O2	C6	1.410373
O2	H35	0.960729
N3	C12	1.440893
N3	C17	1.339409
N3	N4	1.337660
N4	C22	1.312675
N5	C22	1.347616
N5	C17	1.309902
C6	C7	1.565870
C6	C8	1.547592
C6	C12	1.530452
C7	C9	1.550010
C7	C11	1.537836
C7	H24	1.097355
C8	C13	1.533153
C8	C10	1.525588
C8	H25	1.096751
C9	C10	1.524559
C9	H27	1.090923
C9	H26	1.090906
C10	H29	1.097622
C10	H28	1.089902
C11	C14	1.529844
C11	C15	1.526894
C11	H30	1.096776
C12	H32	1.090148
C12	H31	1.088376
C13	C16	1.504091
C13	H34	1.093242
C13	H33	1.088321
C14	H38	1.092675
C14	H36	1.090758
C14	H37	1.089540
C15	H41	1.093221
C15	H39	1.091182
C15	H40	1.087344
C16	C19	1.393084
C16	C18	1.389442
C17	H42	1.078217
C18	C20	1.387381
C18	H43	1.083619
C19	C21	1.384547
C19	H44	1.084375
C20	C23	1.383995
C20	H45	1.081290
C21	C23	1.386578
C21	H46	1.081328
C22	H47	1.078790

Total SCF energy

	Value	Units
Total Energy	-1400.14027481	Eh
Nuclear Repulsion	2118.58015537	Eh
Electronic Energy	-3518.72043018	Eh
One Electron Energy	-6121.15676476	Eh
Two Electron Energy	2602.43633459	Eh
Potential Energy	-2795.38935714	Eh
Kinetic Energy	1395.24908233	Eh
Virial Ratio	2.00350561
Dispersion correction	-0.027343324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.12069	45.28591	-1.83479
y	-4.95093	5.64795	0.69702
z	4.43363	-4.19007	0.24355
μ [Debye]			5.02711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14027481	Eh
Final Single Point Energy	-1400.16761813
Nuclear Repulsion	2118.58015537	Eh
Dispersion correction	-0.027343324	Eh

Report data

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