proquinazid_CONF6_water

Title:	proquinazid_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397407
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_CONF6_water
H	-1.617967	1.603738	0.330781
C	-1.226492	0.626359	0.083456
C	-0.183783	-1.881719	-0.552153
C	0.156038	0.415004	0.085612
C	-2.064088	-0.418634	-0.229276
C	-1.544293	-1.678143	-0.550442
C	0.693148	-0.836612	-0.229402
H	-2.204402	-2.497935	-0.798850
H	0.219783	-2.854102	-0.801198
I	-4.143856	-0.133760	-0.220894
C	1.061427	1.505845	0.414273
O	0.694286	2.644689	0.657717
N	2.404593	1.166294	0.443767
C	3.378102	2.225545	0.740570
H	4.211512	1.790203	1.286521
H	2.895998	2.924006	1.420482
C	3.860743	2.949047	-0.507148
H	4.345517	2.241596	-1.183150
H	3.003509	3.360768	-1.044578
C	4.828106	4.065157	-0.146060
H	5.185766	4.575596	-1.040032
H	5.700257	3.680957	0.385342
H	4.353864	4.811924	0.492636
N	2.039474	-1.064869	-0.232799
C	2.815678	-0.094871	0.089406
O	4.124933	-0.225738	0.102363
C	4.707585	-1.505127	-0.199593
H	5.732183	-1.268439	-0.483894
H	4.208987	-1.944678	-1.064212
C	4.690939	-2.446250	0.986918
H	5.218207	-1.984963	1.825005
H	3.665254	-2.626963	1.311630
C	5.352654	-3.766605	0.620493
H	6.391496	-3.624530	0.318460
H	4.831923	-4.257230	-0.203330
H	5.347005	-4.452163	1.467225

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	1.081523
C2	C4	1.398594
C2	C5	1.375274
C3	H9	1.081858
C3	C6	1.375658
C3	C7	1.401936
C4	C11	1.455226
C4	C7	1.397950
C5	I10	2.099204
C5	C6	1.399892
C6	H8	1.081439
C7	N24	1.365543
C11	N13	1.385734
C11	O12	1.221075
N13	C14	1.468954
N13	C25	1.372989
C14	H16	1.087452
C14	H15	1.087271
C14	C17	1.520920
C17	C20	1.520486
C17	H18	1.092003
C17	H19	1.092335
C20	H21	1.089796
C20	H23	1.091100
C20	H22	1.091167
N24	C25	1.283435
C25	O26	1.315843
O26	C27	1.437879
C27	H28	1.089334
C27	H29	1.090583
C27	C30	1.514529
C30	H32	1.090928
C30	C33	1.521667
C30	H31	1.092331
C33	H36	1.089485
C33	H35	1.091127
C33	H34	1.091147

Solvation input


CPCM Dielectric	-0.02375893Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59118092	Eh
Nuclear Repulsion	1627.81166454	Eh
Electronic Energy	-2729.40284546	Eh
One Electron Energy	-4844.79832355	Eh
Two Electron Energy	2115.39547808	Eh
Potential Energy	-2015.40400771	Eh
Kinetic Energy	913.81282679	Eh
Virial Ratio	2.20548886
Dispersion correction	-0.015788523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	357.52053	-355.27868	2.24185
y	11.15324	-12.57749	-1.42425
z	17.60441	-17.79157	-0.18716
μ [Debye]			6.76779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59118092	Eh
Final Single Point Energy	-1101.60696945
CPCM Dielectric	-0.02375893	Eh
Nuclear Repulsion	1627.81166454	Eh
Dispersion correction	-0.015788523	Eh

Report data

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