azafenidin_CONF4_water

Title:	azafenidin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365158
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_CONF4_water
Cl	0.204018	3.074480	-0.190345
Cl	-4.746026	1.025409	-0.077088
O	1.715265	1.125870	1.808132
O	-3.446215	-1.497225	-0.349930
N	3.123003	-0.028018	0.351846
N	1.076562	0.188659	-0.232761
N	1.674774	-0.561951	-1.211329
C	5.390410	-0.896387	0.477318
C	5.353336	-0.909473	-1.046367
C	4.396050	0.103786	1.041718
C	3.991100	-1.395625	-1.533221
C	2.903308	-0.665793	-0.834669
C	1.939783	0.517307	0.774140
C	-0.305992	0.409494	-0.227075
C	-1.162788	-0.683951	-0.295089
C	-0.826175	1.694332	-0.149091
C	-2.537822	-0.509182	-0.271343
C	-2.199046	1.880298	-0.088100
C	-3.041408	0.789452	-0.143749
C	-3.007434	-2.826049	-0.581393
C	-2.416367	-3.437734	0.603659
C	-1.928787	-3.958304	1.569736
H	5.165767	-1.896704	0.856872
H	6.382823	-0.631006	0.840950
H	6.130495	-1.564209	-1.439205
H	5.554155	0.093404	-1.432572
H	4.234828	-0.060085	2.106628
H	4.762238	1.123718	0.913478
H	3.886406	-2.462416	-1.315247
H	3.876862	-1.279503	-2.610843
H	-0.718947	-1.668089	-0.357579
H	-2.611144	2.877169	-0.016450
H	-3.900197	-3.379811	-0.872163
H	-2.310031	-2.872104	-1.423288
H	-1.488482	-4.418361	2.426332

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	1.722733
Cl2	C19	1.722162
O3	C13	1.220613
O4	C20	1.418407
O4	C17	1.344464
N5	C13	1.369570
N5	C10	1.453941
N5	C12	1.364859
N6	C13	1.366386
N6	N7	1.370718
N6	C14	1.400091
N7	C12	1.289167
C8	H24	1.089743
C8	C9	1.524192
C8	H23	1.093234
C8	C10	1.519094
C9	C11	1.526125
C9	H25	1.089485
C9	H26	1.093273
C10	H28	1.091238
C10	H27	1.089440
C11	H30	1.089864
C11	H29	1.093854
C11	C12	1.484561
C14	C15	1.390808
C14	C16	1.388337
C15	C17	1.386300
C15	H31	1.081401
C16	C18	1.386751
C17	C19	1.398688
C18	C19	1.379353
C18	H32	1.081069
C20	H34	1.094203
C20	H33	1.090057
C20	C21	1.458721
C21	C22	1.200846
C22	H35	1.067369

Solvation input


CPCM Dielectric	-0.04261051Eh
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	-1814.57741088	Eh
Nuclear Repulsion	2041.33557501	Eh
Electronic Energy	-3855.91298589	Eh
One Electron Energy	-6546.29652951	Eh
Two Electron Energy	2690.38354362	Eh
Potential Energy	-3624.08231263	Eh
Kinetic Energy	1809.50490175	Eh
Virial Ratio	2.00280326
Dispersion correction	-0.016918451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.23736	-30.68046	2.55690
y	-20.61587	18.17739	-2.43849
z	-1.45898	0.24942	-1.20955
μ [Debye]			9.49251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.57741088	Eh
Final Single Point Energy	-1814.59432933
CPCM Dielectric	-0.04261051	Eh
Nuclear Repulsion	2041.33557501	Eh
Dispersion correction	-0.016918451	Eh

Report data

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