ipconazole_RRS_CONF2_water

Title:	ipconazole_RRS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436619
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_RRS_CONF2_water
Cl	5.202196	0.656283	1.245699
O	-1.161767	0.397499	1.348817
N	-0.377739	-1.737481	-0.473584
N	0.440542	-1.732399	0.585799
N	1.387820	-2.835793	-1.113052
C	-1.808807	0.254711	0.103956
C	-3.297780	0.649981	0.280484
C	-1.346172	1.307307	-0.936510
C	-3.772797	1.006141	-1.134690
C	-2.516102	1.406688	-1.921214
C	-4.244108	-0.317670	1.002753
C	-1.722121	-1.194999	-0.399237
C	-0.035764	1.139180	-1.700627
C	-3.786330	-0.707112	2.405297
C	-5.641098	0.296777	1.083869
C	1.253288	1.040445	-0.929104
C	0.202775	-2.396947	-1.473406
C	1.470604	1.693433	0.282225
C	2.303951	0.301941	-1.466624
C	2.679124	1.582356	0.954063
C	3.520420	0.180836	-0.814139
C	1.487698	-2.386130	0.148756
C	3.693570	0.817371	0.402531
H	-3.268819	1.574725	0.873012
H	-1.298819	2.248512	-0.376699
H	-4.513618	1.804663	-1.114004
H	-4.261902	0.145399	-1.598830
H	-2.356826	0.730111	-2.765116
H	-2.586309	2.409745	-2.342990
H	-4.331723	-1.231672	0.402863
H	-2.155087	-1.290568	-1.395029
H	-2.294085	-1.850959	0.257123
H	0.038367	2.003533	-2.370824
H	-0.107860	0.279420	-2.372107
H	-0.339039	-0.115127	1.342466
H	-2.852667	-1.266586	2.411505
H	-3.644535	0.175588	3.032382
H	-4.541512	-1.332122	2.885989
H	-5.621969	1.245256	1.627041
H	-6.326823	-0.369216	1.610511
H	-6.069763	0.487818	0.099845
H	-0.271121	-2.546859	-2.430572
H	0.693249	2.300632	0.725476
H	2.171428	-0.202562	-2.415556
H	2.822428	2.089891	1.898406
H	4.314829	-0.410638	-1.248493
H	2.350271	-2.552231	0.773801

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	1.735752
O2	H35	0.969385
O2	C6	1.410223
N3	N4	1.338619
N3	C17	1.330991
N3	C12	1.451612
N4	C22	1.309544
N5	C17	1.314067
N5	C22	1.343254
C6	C8	1.550664
C6	C7	1.550626
C6	C12	1.537003
C7	H24	1.098672
C7	C9	1.534669
C7	C11	1.534131
C8	H25	1.096128
C8	C10	1.532402
C8	C13	1.526208
C9	H26	1.089441
C9	C10	1.535689
C9	H27	1.093401
C10	H29	1.090389
C10	H28	1.093296
C11	C14	1.525895
C11	H30	1.096788
C11	C15	1.528302
C12	H32	1.090062
C12	H31	1.090043
C13	H34	1.093284
C13	C16	1.505540
C13	H33	1.096251
C14	H37	1.092017
C14	H36	1.088474
C14	H38	1.091789
C15	H39	1.093167
C15	H41	1.090208
C15	H40	1.091383
C16	C18	1.393175
C16	C19	1.392196
C17	H42	1.078526
C18	C20	1.387164
C18	H43	1.081408
C19	C21	1.385713
C19	H44	1.082847
C20	C23	1.385096
C20	H45	1.081624
C21	H46	1.081476
C21	C23	1.383996
C22	H47	1.078102

Solvation input


CPCM Dielectric	-0.02937495Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15458605	Eh
Nuclear Repulsion	2211.11286403	Eh
Electronic Energy	-3611.26745009	Eh
One Electron Energy	-6306.64997056	Eh
Two Electron Energy	2695.38252047	Eh
Potential Energy	-2795.41856447	Eh
Kinetic Energy	1395.26397842	Eh
Virial Ratio	2.00350515
Dispersion correction	-0.030391124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.85508	46.51797	-2.33711
y	3.03473	-2.93570	0.09903
z	-3.98265	2.16370	-1.81895
μ [Debye]			7.53182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15458605	Eh
Final Single Point Energy	-1400.18497718
CPCM Dielectric	-0.02937495	Eh
Nuclear Repulsion	2211.11286403	Eh
Dispersion correction	-0.030391124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License