ipconazole_RRR_CONF40_water

Title:	ipconazole_RRR_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208375
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_CONF40_water
Cl	5.952081	1.591243	-0.500398
O	-2.484568	-1.152100	-1.319877
N	-2.604818	1.523460	-0.048807
N	-2.831386	1.650704	-1.360343
N	-2.241181	3.623570	-0.483354
C	-1.891586	-0.855813	-0.071060
C	-1.864833	-2.136379	0.796425
C	-0.395339	-0.532801	-0.284886
C	-0.514787	-2.822090	0.475204
C	0.175854	-1.924867	-0.557405
C	-3.113593	-3.036401	0.727445
C	-2.700319	0.243283	0.626138
C	0.289107	0.130462	0.922749
C	-3.164884	-3.995847	-0.459658
C	-3.237996	-3.834762	2.023454
C	1.709348	0.503735	0.610757
C	-2.251261	2.703833	0.454470
C	2.783625	-0.247259	1.076288
C	1.977819	1.606599	-0.197943
C	4.091121	0.079722	0.743086
C	3.274930	1.949487	-0.543847
C	-2.599797	2.922720	-1.571403
C	4.324055	1.175957	-0.070044
H	-1.812982	-1.781251	1.831514
H	-0.273352	0.129511	-1.148586
H	-0.632445	-3.839103	0.103248
H	0.090507	-2.901323	1.380119
H	1.264208	-1.960597	-0.490542
H	-0.085417	-2.239298	-1.568609
H	-3.991278	-2.383215	0.664217
H	-2.362386	0.401058	1.648309
H	-3.750403	-0.050628	0.679204
H	0.262818	-0.527933	1.794591
H	-0.242727	1.038747	1.211202
H	-2.567106	-0.320314	-1.810087
H	-2.421278	-4.790031	-0.369474
H	-4.140084	-4.484714	-0.501138
H	-3.004019	-3.498083	-1.412597
H	-2.363855	-4.471951	2.180786
H	-4.114946	-4.484742	2.006340
H	-3.329647	-3.180694	2.892528
H	-2.026282	2.853197	1.498688
H	2.604808	-1.104859	1.713546
H	1.159742	2.216722	-0.565143
H	4.913013	-0.517231	1.114278
H	3.462693	2.808472	-1.173439
H	-2.696211	3.359387	-2.552706

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	1.734398
O2	C6	1.413845
O2	H35	0.969013
N3	C12	1.450353
N3	N4	1.337031
N3	C17	1.331004
N4	C22	1.310040
N5	C22	1.342999
N5	C17	1.313595
C6	C7	1.546963
C6	C8	1.545579
C6	C12	1.532366
C7	C9	1.547904
C7	C11	1.540844
C7	H24	1.095543
C8	C13	1.538430
C8	C10	1.529175
C8	H25	1.095224
C9	C10	1.532408
C9	H27	1.091572
C9	H26	1.089270
C10	H28	1.090991
C10	H29	1.090717
C11	C15	1.527251
C11	C14	1.527213
C11	H30	1.095893
C12	H32	1.091731
C12	H31	1.088083
C13	C16	1.501252
C13	H33	1.092833
C13	H34	1.091345
C14	H36	1.091701
C14	H37	1.091662
C14	H38	1.087078
C15	H39	1.093108
C15	H40	1.091700
C15	H41	1.091556
C16	C19	1.393693
C16	C18	1.390964
C17	H42	1.078571
C18	C20	1.388339
C18	H43	1.083306
C19	C21	1.385539
C19	H44	1.084590
C20	C23	1.384619
C20	H45	1.081500
C21	C23	1.386903
C21	H46	1.081433
C22	H47	1.078392

Solvation input


CPCM Dielectric	-0.02943907Eh
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	-1400.15698048	Eh
Nuclear Repulsion	2118.70464096	Eh
Electronic Energy	-3518.86162144	Eh
One Electron Energy	-6121.29864641	Eh
Two Electron Energy	2602.43702497	Eh
Potential Energy	-2795.42948048	Eh
Kinetic Energy	1395.27250001	Eh
Virial Ratio	2.00350074
Dispersion correction	-0.027026336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52190	31.71593	-0.80597
y	-30.40628	29.77861	-0.62767
z	9.18578	-7.39889	1.78689
μ [Debye]			5.23175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15698048	Eh
Final Single Point Energy	-1400.18400681
CPCM Dielectric	-0.02943907	Eh
Nuclear Repulsion	2118.70464096	Eh
Dispersion correction	-0.027026336	Eh

Report data

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