ipconazole_RSR_CONF35_gas

Title:	ipconazole_RSR_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208247
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_CONF35_gas
Cl	4.961626	4.645283	-0.633971
O	-1.086868	-1.199914	1.552012
N	-1.247699	-3.462422	-0.342250
N	-1.735873	-3.854433	0.838662
N	-2.542530	-5.150656	-0.794451
C	-0.945131	-1.047298	0.166023
C	-2.266014	-0.628911	-0.574006
C	0.031674	0.127837	-0.078298
C	-2.017578	0.812458	-1.067195
C	-0.879456	1.342136	-0.206439
C	-3.565909	-0.795638	0.237595
C	-0.354354	-2.328868	-0.441346
C	1.152979	0.258270	0.952419
C	-3.787849	0.260339	1.318498
C	-4.763610	-0.823064	-0.710561
C	2.120797	1.346149	0.580029
C	-1.742983	-4.246823	-1.305472
C	3.111773	1.126885	-0.372497
C	2.033784	2.612591	1.147922
C	3.987278	2.130988	-0.752013
C	2.899206	3.631733	0.781529
C	-2.508945	-4.867249	0.519031
C	3.873540	3.383659	-0.170517
H	-2.383766	-1.277690	-1.449597
H	0.495132	-0.026321	-1.063331
H	-2.910957	1.436948	-1.026381
H	-1.702324	0.802774	-2.113788
H	-0.373290	2.202696	-0.645178
H	-1.244360	1.644448	0.779596
H	-3.533741	-1.773788	0.728635
H	0.587133	-2.581266	0.053131
H	-0.146754	-2.181352	-1.501478
H	1.690792	-0.690032	1.043495
H	0.724974	0.458984	1.934873
H	-1.488063	-2.061395	1.737116
H	-3.931781	1.253953	0.889485
H	-4.692244	0.030281	1.884311
H	-2.961745	0.310036	2.022859
H	-4.860802	0.112947	-1.265310
H	-5.694117	-0.969451	-0.160272
H	-4.683084	-1.631966	-1.438843
H	-1.493385	-4.127887	-2.348723
H	3.210367	0.147342	-0.826313
H	1.275247	2.810609	1.895585
H	4.754816	1.941213	-1.489622
H	2.818321	4.609624	1.235730
H	-3.063443	-5.417235	1.262787

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	1.729282
O2	C6	1.401551
O2	H35	0.968179
N3	C12	1.446662
N3	C17	1.337306
N3	N4	1.336615
N4	C22	1.313621
N5	C22	1.344129
N5	C17	1.310470
C6	C7	1.570803
C6	C8	1.547509
C6	C12	1.536339
C7	C9	1.543535
C7	C11	1.541500
C7	H24	1.096102
C8	C13	1.528632
C8	C10	1.523516
C8	H25	1.099476
C9	C10	1.522098
C9	H27	1.093085
C9	H26	1.090770
C10	H29	1.093989
C10	H28	1.090532
C11	C15	1.527822
C11	C14	1.527317
C11	H30	1.094958
C12	H31	1.092982
C12	H32	1.090293
C13	C16	1.502939
C13	H33	1.093990
C13	H34	1.090271
C14	H36	1.091805
C14	H37	1.091330
C14	H38	1.086758
C15	H39	1.092387
C15	H41	1.091422
C15	H40	1.090913
C16	C18	1.391911
C16	C19	1.390665
C17	H42	1.079267
C18	C20	1.385195
C18	H43	1.084055
C19	C21	1.386308
C19	H44	1.083323
C20	C23	1.385734
C20	H45	1.081294
C21	C23	1.384651
C21	H46	1.081255
C22	H47	1.078483

Total SCF energy

	Value	Units
Total Energy	-1400.14334324	Eh
Nuclear Repulsion	2088.42053666	Eh
Electronic Energy	-3488.56387989	Eh
One Electron Energy	-6060.83288366	Eh
Two Electron Energy	2572.26900376	Eh
Potential Energy	-2795.39873687	Eh
Kinetic Energy	1395.25539364	Eh
Virial Ratio	2.00350327
Dispersion correction	-0.026689537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.97673	34.84263	-0.13411
y	-10.57167	10.33958	-0.23208
z	1.09030	-1.61878	-0.52848
μ [Debye]			1.50620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14334324	Eh
Final Single Point Energy	-1400.17003277
Nuclear Repulsion	2088.42053666	Eh
Dispersion correction	-0.026689537	Eh

Report data

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