ipconazole_RRR_CONF40_gas

Title:	ipconazole_RRR_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436708
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF40_gas
Cl	5.926058	1.818752	-0.272605
O	-2.410745	-1.242483	-1.388942
N	-2.564049	1.472873	-0.161361
N	-2.680356	1.571225	-1.488662
N	-2.207795	3.571737	-0.609721
C	-1.867567	-0.904466	-0.138509
C	-1.820922	-2.172581	0.732837
C	-0.368524	-0.561554	-0.308736
C	-0.586249	-2.940645	0.214881
C	0.220774	-1.938129	-0.633550
C	-3.117787	-2.985400	0.899296
C	-2.712311	0.198029	0.511304
C	0.294809	0.064582	0.930296
C	-3.539832	-3.830827	-0.300006
C	-3.000002	-3.876974	2.135734
C	1.705218	0.504983	0.656024
C	-2.282447	2.677870	0.346168
C	2.797702	-0.225445	1.108520
C	1.950141	1.657040	-0.087183
C	4.097691	0.168554	0.828291
C	3.240402	2.067186	-0.376440
C	-2.457198	2.845637	-1.713660
C	4.310855	1.315284	0.083239
H	-1.577701	-1.815226	1.741747
H	-0.236076	0.132324	-1.145211
H	-0.869030	-3.805062	-0.384669
H	0.001499	-3.327058	1.049167
H	1.292875	-1.984431	-0.439164
H	0.088592	-2.152050	-1.693065
H	-3.928053	-2.272073	1.095895
H	-2.435612	0.352314	1.554048
H	-3.765338	-0.090788	0.491172
H	0.293196	-0.642101	1.764695
H	-0.271874	0.936064	1.267040
H	-2.497082	-0.429629	-1.907624
H	-2.817091	-4.621253	-0.509107
H	-4.489786	-4.323639	-0.085462
H	-3.661713	-3.239993	-1.202404
H	-2.204674	-4.616270	2.016170
H	-3.926314	-4.424932	2.314525
H	-2.780606	-3.298598	3.035644
H	-2.144368	2.856353	1.401836
H	2.636336	-1.120869	1.697068
H	1.117828	2.253758	-0.444161
H	4.936197	-0.411349	1.188466
H	3.414033	2.966189	-0.951512
H	-2.478317	3.260956	-2.708773

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	1.728868
O2	C6	1.404593
O2	H35	0.968100
N3	C12	1.449030
N3	C17	1.337499
N3	N4	1.336012
N4	C22	1.313221
N5	C22	1.344658
N5	C17	1.310837
C6	C7	1.539329
C6	C12	1.533409
C6	C8	1.547157
C7	C9	1.543573
C7	H24	1.097615
C7	C11	1.539559
C8	C10	1.532232
C8	H25	1.094851
C8	C13	1.538589
C9	H27	1.091236
C9	H26	1.089331
C9	C10	1.541480
C10	H29	1.088947
C10	H28	1.090564
C11	C15	1.528907
C11	H30	1.097277
C11	C14	1.526825
C12	H31	1.089808
C12	H32	1.092102
C13	C16	1.502808
C13	H34	1.092706
C13	H33	1.093446
C14	H36	1.091261
C14	H38	1.085478
C14	H37	1.091469
C15	H41	1.092013
C15	H39	1.092429
C15	H40	1.090999
C16	C18	1.389892
C16	C19	1.392688
C17	H42	1.079517
C18	C20	1.386988
C18	H43	1.083611
C19	C21	1.384436
C19	H44	1.084551
C20	C23	1.384027
C20	H45	1.081252
C21	H46	1.081232
C21	C23	1.386554
C22	H47	1.078511

Total SCF energy

	Value	Units
Total Energy	-1400.14154652	Eh
Nuclear Repulsion	2118.23576512	Eh
Electronic Energy	-3518.37731164	Eh
One Electron Energy	-6120.34481682	Eh
Two Electron Energy	2601.96750519	Eh
Potential Energy	-2795.39341491	Eh
Kinetic Energy	1395.25186839	Eh
Virial Ratio	2.00350451
Dispersion correction	-0.026950137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89645	32.23897	-0.65748
y	-31.15186	30.66662	-0.48524
z	8.63451	-7.67618	0.95833
μ [Debye]			3.20119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14154652	Eh
Final Single Point Energy	-1400.16849666
Nuclear Repulsion	2118.23576512	Eh
Dispersion correction	-0.026950137	Eh

Report data

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