proquinazid_CONF38_octanol

Title:	proquinazid_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397434
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_CONF38_octanol
H	-1.563544	1.699472	-0.046798
C	-1.281023	0.664449	-0.185292
C	-0.515875	-1.995316	-0.538805
C	0.072891	0.321506	-0.246297
C	-2.229097	-0.325254	-0.303122
C	-1.849078	-1.660449	-0.482858
C	0.471635	-1.007547	-0.418512
H	-2.596483	-2.437276	-0.574207
H	-0.217045	-3.026816	-0.673359
I	-4.268171	0.163303	-0.204483
C	1.093682	1.354661	-0.128372
O	0.851023	2.536842	0.035189
N	2.400521	0.899532	-0.222549
C	3.481878	1.887164	-0.127026
H	3.113464	2.810893	-0.568962
H	4.311460	1.555667	-0.747367
C	3.937766	2.132064	1.303364
H	3.087122	2.450684	1.910153
H	4.305853	1.201088	1.740926
C	5.028485	3.190031	1.350611
H	5.899242	2.894184	0.762401
H	5.366068	3.358496	2.373414
H	4.674203	4.145810	0.960328
N	1.788251	-1.367799	-0.457277
C	2.668168	-0.440826	-0.341110
O	3.954172	-0.707765	-0.321188
C	4.393641	-2.068775	-0.457732
H	4.270063	-2.375289	-1.498516
H	3.780378	-2.722269	0.164008
C	5.841630	-2.127379	-0.032412
H	6.189953	-3.139414	-0.252858
H	6.440693	-1.456723	-0.653478
C	6.052479	-1.822772	1.442445
H	7.099975	-1.943667	1.718848
H	5.468483	-2.496724	2.071541
H	5.766493	-0.801418	1.697047

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	1.081791
C2	C4	1.398004
C2	C5	1.375587
C3	H9	1.082311
C3	C6	1.375753
C3	C7	1.401904
C4	C11	1.457165
C4	C7	1.398226
C5	I10	2.099105
C5	C6	1.399809
C6	H8	1.081859
C7	N24	1.365563
C11	N13	1.387026
C11	O12	1.217862
N13	C14	1.467608
N13	C25	1.371952
C14	H15	1.088261
C14	C17	1.521126
C14	H16	1.087621
C17	C20	1.520261
C17	H19	1.092550
C17	H18	1.092386
C20	H22	1.090169
C20	H23	1.091490
C20	H21	1.091666
N24	C25	1.283366
C25	O26	1.313568
O26	C27	1.436706
C27	H29	1.090737
C27	C30	1.510299
C27	H28	1.091995
C30	C33	1.520673
C30	H31	1.092767
C30	H32	1.092876
C33	H36	1.090768
C33	H34	1.090074
C33	H35	1.091341

Solvation input


CPCM Dielectric	-0.02022913Eh
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	-1101.59885371	Eh
Nuclear Repulsion	1630.63257763	Eh
Electronic Energy	-2732.23143134	Eh
One Electron Energy	-4850.35701434	Eh
Two Electron Energy	2118.12558300	Eh
Potential Energy	-2015.42007994	Eh
Kinetic Energy	913.82122623	Eh
Virial Ratio	2.20548617
Dispersion correction	-0.016231503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	368.99837	-366.84310	2.15527
y	-8.99809	7.53421	-1.46388
z	19.41446	-19.51674	-0.10228
μ [Debye]			6.62751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59885371	Eh
Final Single Point Energy	-1101.61508521
CPCM Dielectric	-0.02022913	Eh
Nuclear Repulsion	1630.63257763	Eh
Dispersion correction	-0.016231503	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License