ipconazole_RSR_CONF82_gas

Title:	ipconazole_RSR_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208223
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_CONF82_gas
Cl	5.190717	-0.051621	-1.680894
O	-2.128741	0.136280	1.692541
N	-0.000266	-1.420124	0.408379
N	0.098810	-1.452107	1.741446
N	1.963795	-2.261728	0.817161
C	-1.990614	0.142039	0.299143
C	-3.417126	0.196029	-0.320989
C	-1.367152	1.476025	-0.187197
C	-3.757653	1.704875	-0.422921
C	-2.509106	2.462484	0.023059
C	-4.528046	-0.578487	0.407847
C	-1.255620	-1.098972	-0.242121
C	-0.072546	1.946296	0.472232
C	-5.817738	-0.503802	-0.411197
C	-4.227118	-2.042947	0.711704
C	1.220754	1.405506	-0.077200
C	1.122855	-1.912716	-0.125554
C	1.461932	1.333121	-1.447668
C	2.250532	1.033083	0.779753
C	2.675721	0.889296	-1.946966
C	3.470717	0.584455	0.300083
C	1.295609	-1.954679	1.940880
C	3.677020	0.512330	-1.065942
H	-3.343866	-0.212514	-1.338787
H	-1.214811	1.383375	-1.270183
H	-4.614801	1.960077	0.201723
H	-4.031502	1.969883	-1.445351
H	-2.352947	3.390967	-0.528969
H	-2.573323	2.724265	1.081576
H	-4.700328	-0.074798	1.363803
H	-1.034478	-0.949202	-1.299316
H	-1.895504	-1.977314	-0.166718
H	-0.126544	1.758560	1.547151
H	-0.034409	3.037105	0.375759
H	-1.364286	-0.306637	2.093441
H	-6.641714	-0.985499	0.117348
H	-6.124933	0.520489	-0.622846
H	-5.702242	-1.016117	-1.369858
H	-4.022130	-2.612877	-0.198989
H	-5.093091	-2.509729	1.184301
H	-3.389677	-2.162101	1.396105
H	1.289071	-1.983452	-1.189128
H	0.698959	1.642556	-2.151586
H	2.096241	1.084109	1.850503
H	2.846240	0.846237	-3.014179
H	4.248943	0.278702	0.984847
H	1.692007	-2.104880	2.932746

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	1.728434
O2	C6	1.400239
O2	H35	0.970200
N3	C12	1.449897
N3	C17	1.337584
N3	N4	1.337126
N4	C22	1.313271
N5	C22	1.342943
N5	C17	1.310611
C6	C7	1.556411
C6	C8	1.550726
C6	C12	1.540549
C7	C9	1.550150
C7	C11	1.537927
C7	H24	1.099176
C8	C13	1.527091
C8	C10	1.523604
C8	H25	1.097566
C9	C10	1.527003
C9	H27	1.091140
C9	H26	1.090876
C10	H29	1.092296
C10	H28	1.091422
C11	C14	1.529613
C11	C15	1.525624
C11	H30	1.094183
C12	H31	1.090411
C12	H32	1.089322
C13	C16	1.505641
C13	H34	1.095731
C13	H33	1.092525
C14	H38	1.093086
C14	H36	1.091022
C14	H37	1.090108
C15	H39	1.093710
C15	H40	1.091395
C15	H41	1.088076
C16	C18	1.393409
C16	C19	1.390507
C17	H42	1.078805
C18	C20	1.385483
C18	H43	1.083226
C19	C21	1.385713
C19	H44	1.083012
C20	C23	1.385968
C20	H45	1.081607
C21	C23	1.383397
C21	H46	1.080751
C22	H47	1.078652

Total SCF energy

	Value	Units
Total Energy	-1400.13894541	Eh
Nuclear Repulsion	2202.80109705	Eh
Electronic Energy	-3602.94004246	Eh
One Electron Energy	-6289.93213969	Eh
Two Electron Energy	2686.99209723	Eh
Potential Energy	-2795.40484037	Eh
Kinetic Energy	1395.26589496	Eh
Virial Ratio	2.00349256
Dispersion correction	-0.030062926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.04700	48.07813	-0.96887
y	3.55616	-3.28758	0.26859
z	3.19097	-3.76344	-0.57247
μ [Debye]			2.94079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13894541	Eh
Final Single Point Energy	-1400.16900833
Nuclear Repulsion	2202.80109705	Eh
Dispersion correction	-0.030062926	Eh

Report data

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