proquinazid_CONF48_octanol

Title:	proquinazid_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397431
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17IN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
proquinazid_CONF48_octanol
H	-1.549214	1.713946	0.241169
C	-1.260519	0.706790	-0.028295
C	-0.480114	-1.881530	-0.720686
C	0.069664	0.304801	0.126500
C	-2.177601	-0.190663	-0.523978
C	-1.789722	-1.489225	-0.874158
C	0.474430	-0.988938	-0.213500
H	-2.513279	-2.192361	-1.264624
H	-0.175330	-2.885181	-0.987342
I	-4.183901	0.381940	-0.759241
C	1.062170	1.241273	0.636899
O	0.813812	2.392924	0.945462
N	2.348472	0.733112	0.753470
C	3.400209	1.655495	1.206318
H	4.207748	1.075023	1.642266
H	2.980441	2.257118	2.010183
C	3.922144	2.558098	0.095514
H	3.116342	3.199573	-0.266176
H	4.654810	3.225048	0.556887
C	4.565439	1.830602	-1.074363
H	5.413508	1.221882	-0.757956
H	4.936540	2.548457	-1.807144
H	3.860912	1.182009	-1.598028
N	1.765019	-1.405348	-0.057364
C	2.617991	-0.568272	0.410897
O	3.869861	-0.912634	0.612980
C	4.286617	-2.243682	0.270424
H	4.252467	-2.359008	-0.816031
H	3.600129	-2.969249	0.709062
C	5.687520	-2.445155	0.799775
H	5.678308	-2.380612	1.891186
H	5.957333	-3.476706	0.559425
C	6.727620	-1.497506	0.221882
H	6.557488	-0.464209	0.525649
H	6.734444	-1.528548	-0.869482
H	7.726496	-1.770732	0.563335

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081813
C2	C5	1.375559
C2	C4	1.398193
C3	H9	1.082273
C3	C6	1.375693
C3	C7	1.401825
C4	C7	1.397568
C4	C11	1.456899
C5	I10	2.099634
C5	C6	1.399764
C6	H8	1.081850
C7	N24	1.365063
C11	N13	1.387944
C11	O12	1.217864
N13	C14	1.470378
N13	C25	1.372442
C14	H16	1.088280
C14	C17	1.523481
C14	H15	1.085872
C17	H19	1.092926
C17	C20	1.520425
C17	H18	1.091617
C20	H22	1.090871
C20	H23	1.091447
C20	H21	1.090814
N24	C25	1.283560
C25	O26	1.314002
O26	C27	1.436217
C27	H29	1.090925
C27	H28	1.093092
C27	C30	1.511070
C30	H32	1.093007
C30	H31	1.093357
C30	C33	1.521120
C33	H35	1.091827
C33	H36	1.090411
C33	H34	1.090377

Solvation input


CPCM Dielectric	-0.02005420Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59740498	Eh
Nuclear Repulsion	1646.32827398	Eh
Electronic Energy	-2747.92567896	Eh
One Electron Energy	-4881.78708175	Eh
Two Electron Energy	2133.86140279	Eh
Potential Energy	-2015.41081859	Eh
Kinetic Energy	913.81341361	Eh
Virial Ratio	2.20549489
Dispersion correction	-0.017334909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	363.98649	-361.86840	2.11809
y	-27.58104	26.11288	-1.46816
z	46.71032	-46.78732	-0.07701
μ [Debye]			6.55358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59740498	Eh
Final Single Point Energy	-1101.61473989
CPCM Dielectric	-0.0200542	Eh
Nuclear Repulsion	1646.32827398	Eh
Dispersion correction	-0.017334909	Eh

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