proquinazid_CONF5_octanol

Title:	proquinazid_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397430
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_CONF5_octanol
H	-1.401628	1.577411	-0.688406
C	-1.112402	0.610791	-0.298327
C	-0.328586	-1.870472	0.707865
C	0.240874	0.329527	-0.089044
C	-2.050628	-0.351092	-0.004174
C	-1.661515	-1.595688	0.504939
C	0.649080	-0.911195	0.408174
H	-2.401058	-2.349310	0.740534
H	-0.022368	-2.832430	1.098061
I	-4.088783	0.045501	-0.315642
C	1.247939	1.341257	-0.383217
O	0.983888	2.452032	-0.806154
N	2.559157	0.950469	-0.142455
C	3.638192	1.922567	-0.371813
H	3.249954	2.664768	-1.064525
H	4.458369	1.420350	-0.880746
C	4.128902	2.601619	0.900084
H	4.608950	1.873118	1.556473
H	4.915557	3.296046	0.593766
C	3.054917	3.357180	1.666381
H	2.269290	2.695226	2.034882
H	2.585802	4.127779	1.053493
H	3.487857	3.850843	2.537446
N	1.966390	-1.210812	0.602224
C	2.836397	-0.308231	0.328546
O	4.124516	-0.518925	0.488945
C	4.577637	-1.798747	0.962774
H	3.934028	-2.143245	1.772627
H	5.563718	-1.589953	1.377994
C	4.675068	-2.829744	-0.141952
H	5.038941	-3.746842	0.329943
H	3.680891	-3.061603	-0.529408
C	5.609350	-2.432013	-1.274190
H	5.670120	-3.225736	-2.019335
H	6.621296	-2.245490	-0.909750
H	5.271273	-1.533068	-1.790877

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	1.081743
C2	C4	1.397950
C2	C5	1.375505
C3	C6	1.376003
C3	H9	1.082306
C3	C7	1.402091
C4	C11	1.457503
C4	C7	1.397587
C5	C6	1.399866
C5	I10	2.099613
C6	H8	1.081839
C7	N24	1.364819
C11	N13	1.389235
C11	O12	1.217547
N13	C25	1.372235
N13	C14	1.470339
C14	H15	1.086941
C14	H16	1.088083
C14	C17	1.523033
C17	H19	1.093108
C17	H18	1.091790
C17	C20	1.520371
C20	H22	1.090653
C20	H21	1.091415
C20	H23	1.090823
N24	C25	1.283146
C25	O26	1.315055
O26	C27	1.437977
C27	H29	1.090118
C27	C30	1.514222
C27	H28	1.090309
C30	H31	1.093690
C30	C33	1.520867
C30	H32	1.091911
C33	H34	1.090381
C33	H35	1.091624
C33	H36	1.090579

Solvation input


CPCM Dielectric	-0.01962423Eh
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	-1101.59670665	Eh
Nuclear Repulsion	1654.60452633	Eh
Electronic Energy	-2756.20123298	Eh
One Electron Energy	-4898.45365485	Eh
Two Electron Energy	2142.25242187	Eh
Potential Energy	-2015.40990823	Eh
Kinetic Energy	913.81320158	Eh
Virial Ratio	2.20549441
Dispersion correction	-0.017117981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	349.28609	-347.20114	2.08495
y	-3.11499	1.75676	-1.35824
z	28.02904	-27.39454	0.63450
μ [Debye]			6.52724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59670665	Eh
Final Single Point Energy	-1101.61382463
CPCM Dielectric	-0.01962423	Eh
Nuclear Repulsion	1654.60452633	Eh
Dispersion correction	-0.017117981	Eh

Report data

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