ipconazole_RRR_CONF61_water

Title:	ipconazole_RRR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208365
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_CONF61_water
Cl	6.041690	1.579900	-0.627330
O	-2.439320	-1.070685	-1.275531
N	-2.732916	1.433342	0.055724
N	-1.861620	2.441791	0.152657
N	-3.449935	2.927288	-1.354878
C	-1.793959	-0.860496	-0.032303
C	-1.715608	-2.218905	0.704581
C	-0.315271	-0.494521	-0.290235
C	-0.385781	-2.850047	0.212179
C	0.255774	-1.837497	-0.741332
C	-2.896012	-3.192092	0.539329
C	-2.573673	0.186120	0.772999
C	0.433053	0.047827	0.939047
C	-2.684459	-4.395548	1.457556
C	-4.275492	-2.604759	0.820437
C	1.842098	0.434565	0.591041
C	-3.662735	1.734419	-0.850115
C	2.932972	-0.338526	0.975115
C	2.082248	1.578034	-0.169314
C	4.227684	0.005964	0.609730
C	3.365524	1.938419	-0.546920
C	-2.336128	3.308959	-0.705009
C	4.431141	1.142474	-0.154090
H	-1.630365	-1.995746	1.775632
H	-0.249579	0.264833	-1.078640
H	-0.556731	-3.804180	-0.288376
H	0.273164	-3.060791	1.055658
H	1.345792	-1.864660	-0.714957
H	-0.033749	-2.043054	-1.772643
H	-2.889227	-3.554130	-0.494061
H	-2.094738	0.402183	1.725277
H	-3.572185	-0.177434	1.002108
H	0.441601	-0.691122	1.744864
H	-0.076956	0.930730	1.325170
H	-2.113173	-0.427855	-1.916205
H	-1.726973	-4.890569	1.291828
H	-2.720523	-4.093969	2.507428
H	-3.465122	-5.142791	1.304911
H	-4.334744	-2.176230	1.823933
H	-5.032985	-3.388736	0.762778
H	-4.563406	-1.836839	0.104010
H	-4.483712	1.077997	-1.089694
H	2.777615	-1.229956	1.570799
H	1.251585	2.204046	-0.473520
H	5.061791	-0.610248	0.916668
H	3.529606	2.828929	-1.138204
H	-1.856627	4.261892	-0.865544

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	1.734695
O2	C6	1.416434
O2	H35	0.964399
N3	C12	1.447551
N3	N4	1.336234
N3	C17	1.332575
N4	C22	1.308713
N5	C22	1.344830
N5	C17	1.312633
C6	C7	1.547389
C6	C8	1.544987
C6	C12	1.533581
C7	C9	1.552173
C7	C11	1.538751
C7	H24	1.097368
C8	C13	1.537942
C8	C10	1.527470
C8	H25	1.096593
C9	C10	1.531677
C9	H26	1.090939
C9	H27	1.090907
C10	H29	1.090724
C10	H28	1.090675
C11	C14	1.528464
C11	C15	1.525433
C11	H30	1.094994
C12	H31	1.087610
C12	H32	1.087055
C13	C16	1.502026
C13	H33	1.093371
C13	H34	1.090283
C14	H37	1.092923
C14	H38	1.091379
C14	H36	1.090546
C15	H39	1.092773
C15	H40	1.091669
C15	H41	1.088973
C16	C19	1.394035
C16	C18	1.391111
C17	H42	1.078096
C18	C20	1.388690
C18	H43	1.083339
C19	C21	1.385374
C19	H44	1.083713
C20	C23	1.384367
C20	H45	1.081509
C21	C23	1.386861
C21	H46	1.081456
C22	H47	1.078784

Solvation input


CPCM Dielectric	-0.02883256Eh
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	-1400.15696405	Eh
Nuclear Repulsion	2114.41133996	Eh
Electronic Energy	-3514.56830401	Eh
One Electron Energy	-6112.62312170	Eh
Two Electron Energy	2598.05481769	Eh
Potential Energy	-2795.42560460	Eh
Kinetic Energy	1395.26864055	Eh
Virial Ratio	2.00350350
Dispersion correction	-0.027124081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.17473	32.43182	-0.74291
y	-29.56617	28.06654	-1.49963
z	9.32949	-8.37020	0.95929
μ [Debye]			4.90313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15696405	Eh
Final Single Point Energy	-1400.18408813
CPCM Dielectric	-0.02883256	Eh
Nuclear Repulsion	2114.41133996	Eh
Dispersion correction	-0.027124081	Eh

Report data

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