proquinazid_CONF18_water

Title:	proquinazid_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397421
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_CONF18_water
H	-1.413193	1.729838	-0.342240
C	-1.176262	0.681396	-0.223187
C	-0.528835	-2.014937	0.079334
C	0.160878	0.272184	-0.215181
C	-2.167261	-0.262255	-0.083345
C	-1.845471	-1.615634	0.071805
C	0.501117	-1.075551	-0.067692
H	-2.625858	-2.355725	0.185713
H	-0.279324	-3.060932	0.198029
I	-4.183726	0.317827	-0.105874
C	1.223249	1.258404	-0.350461
O	1.019871	2.456763	-0.466816
N	2.508893	0.741984	-0.343825
C	3.646457	1.672308	-0.403153
H	3.284897	2.587576	-0.862763
H	4.394735	1.263847	-1.077880
C	4.255711	1.971604	0.959949
H	4.710623	1.070482	1.375906
H	5.076558	2.670002	0.782114
C	3.285907	2.569563	1.967398
H	2.473988	1.882734	2.211728
H	2.845220	3.497846	1.602352
H	3.802732	2.796041	2.900203
N	1.800974	-1.496723	-0.067719
C	2.718000	-0.608425	-0.203927
O	3.991184	-0.929654	-0.235963
C	4.365042	-2.314705	-0.149163
H	3.861179	-2.875946	-0.937139
H	4.047352	-2.715953	0.815525
C	5.865337	-2.398361	-0.307227
H	6.111652	-3.462397	-0.328236
H	6.152745	-1.999626	-1.283414
C	6.651801	-1.713530	0.800616
H	6.383906	-2.112500	1.780562
H	6.482798	-0.636229	0.821181
H	7.722103	-1.869606	0.664391

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	1.081453
C2	C4	1.398378
C2	C5	1.375541
C3	C7	1.401736
C3	H9	1.081873
C3	C6	1.375874
C4	C7	1.397822
C4	C11	1.455872
C5	I10	2.098365
C5	C6	1.399734
C6	H8	1.081533
C7	N24	1.366387
C11	N13	1.385501
C11	O12	1.221051
N13	C25	1.373645
N13	C14	1.470739
C14	H16	1.087206
C14	C17	1.522766
C14	H15	1.086132
C17	C20	1.520864
C17	H18	1.091781
C17	H19	1.092325
C20	H23	1.090195
C20	H21	1.091166
C20	H22	1.090492
N24	C25	1.283964
C25	O26	1.313473
O26	C27	1.437244
C27	H29	1.092039
C27	C30	1.510916
C27	H28	1.090768
C30	C33	1.521458
C30	H31	1.092376
C30	H32	1.092947
C33	H35	1.090671
C33	H34	1.091439
C33	H36	1.090167

Solvation input


CPCM Dielectric	-0.02465684Eh
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	-1101.59180106	Eh
Nuclear Repulsion	1645.50653049	Eh
Electronic Energy	-2747.09833155	Eh
One Electron Energy	-4880.23593952	Eh
Two Electron Energy	2133.13760797	Eh
Potential Energy	-2015.40492570	Eh
Kinetic Energy	913.81312463	Eh
Virial Ratio	2.20548914
Dispersion correction	-0.017033108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	362.29601	-360.13887	2.15713
y	-25.25380	23.56710	-1.68670
z	15.74901	-15.59294	0.15607
μ [Debye]			6.97145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59180106	Eh
Final Single Point Energy	-1101.60883417
CPCM Dielectric	-0.02465684	Eh
Nuclear Repulsion	1645.50653049	Eh
Dispersion correction	-0.017033108	Eh

Report data

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