ipconazole_RRS_CONF46_water

Title:	ipconazole_RRS_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436610
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_CONF46_water
Cl	5.268121	1.280631	1.287176
O	-0.434229	0.197278	0.938225
N	-0.851701	-2.163841	-0.588289
N	-1.764867	-3.128285	-0.729059
N	-0.041267	-3.864819	0.501723
C	-1.285322	0.294478	-0.183069
C	-2.756125	0.382739	0.285160
C	-1.142702	1.650823	-0.918545
C	-3.483203	0.962336	-0.940226
C	-2.436739	1.773546	-1.724345
C	-3.459700	-0.843693	0.875813
C	-1.002073	-0.850920	-1.177536
C	0.108849	1.906647	-1.763758
C	-2.782104	-1.401360	2.123716
C	-4.906990	-0.490263	1.219602
C	1.408880	1.758405	-1.019238
C	0.164617	-2.619521	0.143411
C	2.300530	0.729618	-1.316126
C	1.747867	2.642710	0.006425
C	3.487814	0.572855	-0.613546
C	2.929386	2.504545	0.716676
C	-1.239101	-4.118539	-0.055597
C	3.790614	1.463991	0.401041
H	-2.750889	1.154394	1.067461
H	-1.162998	2.406922	-0.124855
H	-4.330688	1.577443	-0.640605
H	-3.891285	0.155962	-1.555507
H	-2.301362	1.369421	-2.730734
H	-2.723389	2.817911	-1.848257
H	-3.487802	-1.630358	0.117219
H	-0.077092	-0.650434	-1.717600
H	-1.782090	-0.926412	-1.933422
H	0.032709	2.928710	-2.145069
H	0.115494	1.264145	-2.647555
H	0.457832	0.458345	0.683220
H	-1.761488	-1.733936	1.950836
H	-2.751334	-0.653090	2.919344
H	-3.342277	-2.257343	2.504440
H	-5.490827	-0.215001	0.341058
H	-4.952768	0.344166	1.924652
H	-5.409792	-1.339836	1.685783
H	1.043414	-2.037628	0.367734
H	2.077483	0.036043	-2.117902
H	1.080739	3.458038	0.258104
H	4.163294	-0.233890	-0.862868
H	3.173412	3.201959	1.506196
H	-1.739662	-5.070112	0.029574

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	1.732594
O2	H35	0.963824
O2	C6	1.411066
N3	C17	1.332641
N3	C12	1.446923
N3	N4	1.335605
N4	C22	1.307893
N5	C17	1.312076
N5	C22	1.345283
C6	C7	1.546056
C6	C12	1.543091
C6	C8	1.549496
C7	H24	1.098851
C7	C9	1.538228
C7	C11	1.532326
C8	H25	1.096377
C8	C13	1.531735
C8	C10	1.529348
C9	H26	1.089202
C9	H27	1.093316
C9	C10	1.538828
C10	H29	1.090055
C10	H28	1.092915
C11	C15	1.528971
C11	C14	1.525579
C11	H30	1.093205
C12	H31	1.089703
C12	H32	1.088802
C13	C16	1.505446
C13	H34	1.092680
C13	H33	1.093530
C14	H37	1.092648
C14	H36	1.087268
C14	H38	1.091536
C15	H40	1.093372
C15	H39	1.090172
C15	H41	1.091746
C16	C18	1.393408
C16	C19	1.396027
C17	H42	1.077592
C18	H43	1.083347
C18	C20	1.388466
C19	H44	1.083126
C19	C21	1.385472
C20	H45	1.081329
C20	C23	1.383907
C21	H46	1.081331
C21	C23	1.387116
C22	H47	1.078567

Solvation input


CPCM Dielectric	-0.03105827Eh
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	-1400.15404559	Eh
Nuclear Repulsion	2174.28883243	Eh
Electronic Energy	-3574.44287802	Eh
One Electron Energy	-6232.30006020	Eh
Two Electron Energy	2657.85718219	Eh
Potential Energy	-2795.41792234	Eh
Kinetic Energy	1395.26387675	Eh
Virial Ratio	2.00350483
Dispersion correction	-0.029060609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.92671	40.52527	-0.40144
y	2.34427	-0.03053	2.31374
z	-4.43380	2.60417	-1.82963
μ [Debye]			7.56676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15404559	Eh
Final Single Point Energy	-1400.1831062
CPCM Dielectric	-0.03105827	Eh
Nuclear Repulsion	2174.28883243	Eh
Dispersion correction	-0.029060609	Eh

Report data

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