ipconazole_RRR_CONF108_water

Title:	ipconazole_RRR_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208402
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_RRR_CONF108_water
Cl	5.910928	1.783947	-0.382911
O	-2.385205	-1.147682	-1.537569
N	-2.542734	1.407033	-0.000440
N	-2.586193	1.668466	-1.310163
N	-2.238719	3.554458	-0.156155
C	-1.844264	-0.961242	-0.240426
C	-1.802544	-2.351931	0.422536
C	-0.346819	-0.602765	-0.379062
C	-0.724756	-3.046773	-0.418816
C	0.309985	-1.954895	-0.738350
C	-3.142665	-3.098132	0.563440
C	-2.691785	0.059976	0.519411
C	0.292386	0.019030	0.872876
C	-2.966336	-4.615203	0.539148
C	-3.864826	-2.722249	1.856919
C	1.700253	0.467635	0.597910
C	-2.335155	2.537678	0.669858
C	2.798366	-0.182443	1.150602
C	1.934539	1.545317	-0.255477
C	4.096403	0.216606	0.859630
C	3.221042	1.957646	-0.561259
C	-2.396091	2.963907	-1.352317
C	4.295450	1.282687	-0.000416
H	-1.392864	-2.214058	1.431706
H	-0.229976	0.112806	-1.198061
H	-1.156593	-3.446634	-1.337627
H	-0.280747	-3.889854	0.110197
H	1.220630	-2.103356	-0.155614
H	0.612894	-1.988619	-1.784575
H	-3.783341	-2.829611	-0.282576
H	-2.429838	0.096842	1.575431
H	-3.744877	-0.216180	0.451695
H	0.287912	-0.694910	1.699964
H	-0.277668	0.886966	1.209608
H	-2.421880	-0.278529	-1.963272
H	-2.545799	-4.974225	-0.399906
H	-2.315311	-4.954852	1.348212
H	-3.930387	-5.110826	0.668669
H	-4.056677	-1.654649	1.955430
H	-3.276800	-3.026377	2.726384
H	-4.831036	-3.225295	1.923276
H	-2.269345	2.576702	1.745723
H	2.645805	-1.016513	1.824428
H	1.098298	2.079010	-0.694299
H	4.937088	-0.303007	1.298887
H	3.381923	2.793182	-1.228772
H	-2.372857	3.501748	-2.286747

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	1.734166
O2	C6	1.417730
O2	H35	0.968501
N3	C12	1.451559
N3	N4	1.336267
N3	C17	1.330694
N4	C22	1.309994
N5	C22	1.343250
N5	C17	1.313560
C6	C8	1.545984
C6	C7	1.541193
C6	C12	1.529225
C7	C11	1.540323
C7	C9	1.533723
C7	H24	1.097848
C8	C10	1.545553
C8	C13	1.537062
C8	H25	1.093825
C9	C10	1.537852
C9	H26	1.091140
C9	H27	1.089855
C10	H28	1.091282
C10	H29	1.089715
C11	C15	1.528363
C11	C14	1.527477
C11	H30	1.094675
C12	H32	1.090803
C12	H31	1.088648
C13	C16	1.502978
C13	H33	1.092614
C13	H34	1.091633
C14	H37	1.092602
C14	H38	1.091702
C14	H36	1.089757
C15	H40	1.092812
C15	H41	1.091339
C15	H39	1.089165
C16	C19	1.394474
C16	C18	1.390655
C17	H42	1.078582
C18	C20	1.388814
C18	H43	1.083046
C19	C21	1.385138
C19	H44	1.084754
C20	C23	1.384134
C20	H45	1.081525
C21	C23	1.387252
C21	H46	1.081470
C22	H47	1.078412

Solvation input


CPCM Dielectric	-0.03043822Eh
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	-1400.15734284	Eh
Nuclear Repulsion	2119.48324678	Eh
Electronic Energy	-3519.64058963	Eh
One Electron Energy	-6122.88267027	Eh
Two Electron Energy	2603.24208064	Eh
Potential Energy	-2795.42550794	Eh
Kinetic Energy	1395.26816509	Eh
Virial Ratio	2.00350411
Dispersion correction	-0.026751485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.41358	32.52865	-0.88493
y	-30.77087	29.89150	-0.87938
z	8.63126	-6.96246	1.66880
μ [Debye]			5.29603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15734284	Eh
Final Single Point Energy	-1400.18409433
CPCM Dielectric	-0.03043822	Eh
Nuclear Repulsion	2119.48324678	Eh
Dispersion correction	-0.026751485	Eh

Report data

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