azafenidin_CONF1_water

Title:	azafenidin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365162
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
azafenidin_CONF1_water
Cl	0.298621	3.000774	-0.548241
Cl	-4.709764	1.106376	-0.326364
O	1.389029	-1.212943	-2.035345
O	-3.471700	-1.454576	-0.105418
N	3.070299	-0.563274	-0.554556
N	1.089279	0.123120	-0.144294
N	1.883098	0.651576	0.839172
C	5.422128	-1.101533	-0.249752
C	5.533930	0.247695	0.448796
C	4.240567	-1.132337	-1.203828
C	4.309701	0.487602	1.328285
C	3.066404	0.224399	0.561945
C	1.792681	-0.629254	-1.038540
C	-0.287652	0.377205	-0.196041
C	-1.170625	-0.691637	-0.105305
C	-0.774110	1.668468	-0.350392
C	-2.541673	-0.486119	-0.163626
C	-2.141398	1.892116	-0.375654
C	-3.011719	0.824665	-0.282929
C	-3.057252	-2.809737	-0.052326
C	-2.543166	-3.182547	1.261253
C	-2.137028	-3.498027	2.346149
H	6.323721	-1.319439	-0.822203
H	5.318023	-1.893224	0.497196
H	5.625558	1.045435	-0.293603
H	6.431530	0.281837	1.065487
H	4.459792	-0.554075	-2.103297
H	4.008816	-2.151646	-1.510593
H	4.284594	1.502891	1.724049
H	4.340297	-0.188792	2.187227
H	-0.754053	-1.680694	0.027990
H	-2.528087	2.895642	-0.486362
H	-3.948572	-3.394885	-0.279129
H	-2.320551	-3.031558	-0.830578
H	-1.777926	-3.774578	3.312884

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	C16	1.721899
Cl2	C19	1.721803
O3	C13	1.223621
O4	C20	1.418114
O4	C17	1.343967
N5	C13	1.367809
N5	C10	1.454274
N5	C12	1.366389
N6	N7	1.369898
N6	C13	1.364008
N6	C14	1.401134
N7	C12	1.288234
C8	H23	1.089978
C8	H24	1.093409
C8	C10	1.518979
C8	C9	1.523445
C9	H26	1.089568
C9	H25	1.093591
C9	C11	1.526366
C10	H27	1.091554
C10	H28	1.089405
C11	H30	1.093721
C11	H29	1.089987
C11	C12	1.484028
C14	C15	1.389351
C14	C16	1.388462
C15	C17	1.387592
C15	H31	1.081450
C16	C18	1.385689
C17	C19	1.397616
C18	H32	1.081133
C18	C19	1.380401
C20	H34	1.094353
C20	H33	1.090087
C20	C21	1.459028
C21	C22	1.200614
C22	H35	1.067713

Solvation input


CPCM Dielectric	-0.04132748Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1814.57693914	Eh
Nuclear Repulsion	2038.77493335	Eh
Electronic Energy	-3853.35187249	Eh
One Electron Energy	-6541.08911647	Eh
Two Electron Energy	2687.73724398	Eh
Potential Energy	-3624.08725688	Eh
Kinetic Energy	1809.51031774	Eh
Virial Ratio	2.00280000
Dispersion correction	-0.017065283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.42027	-30.73065	2.68962
y	-17.04849	15.96019	-1.08831
z	4.54156	-3.49528	1.04628
μ [Debye]			7.83978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.57693914	Eh
Final Single Point Energy	-1814.59400442
CPCM Dielectric	-0.04132748	Eh
Nuclear Repulsion	2038.77493335	Eh
Dispersion correction	-0.017065283	Eh

Report data

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