ipconazole_RRS_CONF1_gas

Title:	ipconazole_RRS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208358
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_CONF1_gas
Cl	5.181743	0.775725	1.329435
O	-1.157067	0.358741	1.328018
N	-0.404740	-1.762742	-0.542120
N	0.421931	-1.783548	0.508034
N	1.355095	-2.846514	-1.221554
C	-1.805279	0.230863	0.096017
C	-3.290014	0.641599	0.281529
C	-1.343818	1.285294	-0.945358
C	-3.772093	1.012965	-1.128602
C	-2.512967	1.382131	-1.929640
C	-4.241244	-0.314260	1.013232
C	-1.741193	-1.216199	-0.426598
C	-0.021024	1.137210	-1.692486
C	-3.769606	-0.711714	2.410165
C	-5.629384	0.319571	1.113047
C	1.256509	1.050447	-0.898116
C	0.167411	-2.411158	-1.562773
C	2.324688	0.319857	-1.408382
C	1.444723	1.719906	0.307959
C	3.533572	0.230770	-0.737890
C	2.645636	1.640078	0.994771
C	1.467320	-2.433104	0.054201
C	3.684996	0.890115	0.469462
H	-3.240393	1.560355	0.881127
H	-1.308971	2.223367	-0.378805
H	-4.489759	1.832168	-1.099438
H	-4.296078	0.170838	-1.590117
H	-2.364497	0.690151	-2.764266
H	-2.574479	2.375818	-2.374969
H	-4.352702	-1.226060	0.411383
H	-2.203545	-1.293271	-1.412047
H	-2.300820	-1.870798	0.242882
H	0.054150	2.005671	-2.358190
H	-0.072912	0.279973	-2.369620
H	-0.355677	-0.186160	1.341938
H	-4.521400	-1.336798	2.895138
H	-2.832147	-1.262926	2.408558
H	-3.617622	0.169899	3.034464
H	-5.587552	1.262041	1.664411
H	-6.318106	-0.338804	1.643992
H	-6.066981	0.525826	0.136235
H	-0.311950	-2.541973	-2.521195
H	2.212819	-0.210342	-2.346052
H	0.644590	2.304804	0.739890
H	4.344392	-0.354583	-1.148988
H	2.769540	2.157386	1.936153
H	2.338839	-2.605605	0.664888

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	1.729997
O2	C6	1.397984
O2	H35	0.969194
N3	C12	1.448503
N3	C17	1.337734
N3	N4	1.336653
N4	C22	1.311764
N5	C22	1.345754
N5	C17	1.310175
C6	C8	1.552170
C6	C7	1.551630
C6	C12	1.539877
C7	C9	1.535833
C7	C11	1.534241
C7	H24	1.098222
C8	C10	1.531371
C8	C13	1.526405
C8	H25	1.096439
C9	C10	1.537317
C9	H27	1.093953
C9	H26	1.089490
C10	H28	1.094294
C10	H29	1.090649
C11	C15	1.529260
C11	C14	1.527034
C11	H30	1.098191
C12	H31	1.091247
C12	H32	1.090819
C13	C16	1.506865
C13	H33	1.096831
C13	H34	1.093644
C14	H36	1.091386
C14	H38	1.090912
C14	H37	1.087505
C15	H39	1.092704
C15	H40	1.090733
C15	H41	1.090043
C16	C19	1.392199
C16	C18	1.391093
C17	H42	1.079570
C18	C20	1.385242
C18	H43	1.082982
C19	C21	1.385740
C19	H44	1.081149
C20	C23	1.383967
C20	H45	1.081235
C21	C23	1.385158
C21	H46	1.081277
C22	H47	1.078073

Total SCF energy

	Value	Units
Total Energy	-1400.13788846	Eh
Nuclear Repulsion	2207.87110039	Eh
Electronic Energy	-3608.00898885	Eh
One Electron Energy	-6299.98568620	Eh
Two Electron Energy	2691.97669735	Eh
Potential Energy	-2795.39167064	Eh
Kinetic Energy	1395.25378218	Eh
Virial Ratio	2.00350051
Dispersion correction	-0.030252819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.68432	47.07627	-1.60805
y	2.64866	-2.51293	0.13572
z	-4.01951	3.02705	-0.99246
μ [Debye]			4.81550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13788846	Eh
Final Single Point Energy	-1400.16814128
Nuclear Repulsion	2207.87110039	Eh
Dispersion correction	-0.030252819	Eh

Report data

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