proquinazid_CONF4_water

Title:	proquinazid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397412
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_CONF4_water
H	-1.459692	1.707069	-0.058445
C	-1.150075	0.674613	-0.145178
C	-0.320409	-1.978493	-0.371783
C	0.204154	0.370974	-0.318555
C	-2.066085	-0.349561	-0.091372
C	-1.653035	-1.682593	-0.202560
C	0.634725	-0.953655	-0.434441
H	-2.373825	-2.487676	-0.157378
H	0.000696	-3.008076	-0.456664
I	-4.105002	0.080152	0.164931
C	1.189307	1.441147	-0.373662
O	0.905528	2.623908	-0.264693
N	2.498230	1.027026	-0.564485
C	3.561966	2.042959	-0.608320
H	3.086778	2.981948	-0.878876
H	4.242575	1.794288	-1.419751
C	4.320136	2.200869	0.702035
H	4.903581	1.303323	0.912589
H	5.045234	3.001630	0.539442
C	3.449076	2.536904	1.901190
H	4.065509	2.672148	2.790101
H	2.737790	1.740233	2.124774
H	2.886493	3.458120	1.747994
N	1.952370	-1.271741	-0.598425
C	2.802228	-0.310362	-0.648638
O	4.088093	-0.526036	-0.815845
C	4.578445	-1.874645	-0.923963
H	5.553424	-1.756810	-1.395747
H	3.940770	-2.445702	-1.598323
C	4.723608	-2.562052	0.416872
H	3.744651	-2.720942	0.870550
H	5.125164	-3.556023	0.201930
C	5.644736	-1.838365	1.386223
H	5.258842	-0.856259	1.662234
H	6.639483	-1.697823	0.960445
H	5.758808	-2.409590	2.307364

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	1.081365
C2	C4	1.398639
C2	C5	1.375101
C3	C6	1.375531
C3	C7	1.402319
C3	H9	1.081829
C4	C11	1.455621
C4	C7	1.397663
C5	C6	1.399981
C5	I10	2.099411
C6	H8	1.081544
C7	N24	1.365378
C11	N13	1.386070
C11	O12	1.221200
N13	C25	1.374083
N13	C14	1.471589
C14	C17	1.522100
C14	H16	1.087881
C14	H15	1.086602
C17	C20	1.519749
C17	H18	1.091022
C17	H19	1.092438
C20	H21	1.090157
C20	H22	1.091147
C20	H23	1.090233
N24	C25	1.284145
C25	O26	1.314505
O26	C27	1.439056
C27	C30	1.513750
C27	H29	1.089723
C27	H28	1.089518
C30	C33	1.520474
C30	H31	1.090608
C30	H32	1.093355
C33	H35	1.091128
C33	H36	1.089867
C33	H34	1.090701

Solvation input


CPCM Dielectric	-0.02433305Eh
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	-1101.58969049	Eh
Nuclear Repulsion	1662.06650553	Eh
Electronic Energy	-2763.65619602	Eh
One Electron Energy	-4913.38565987	Eh
Two Electron Energy	2149.72946384	Eh
Potential Energy	-2015.40536581	Eh
Kinetic Energy	913.81567532	Eh
Virial Ratio	2.20548347
Dispersion correction	-0.017689247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	352.23787	-350.04340	2.19447
y	-6.31421	4.71893	-1.59529
z	-4.48762	4.30796	-0.17966
μ [Debye]			6.91114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58969049	Eh
Final Single Point Energy	-1101.60737974
CPCM Dielectric	-0.02433305	Eh
Nuclear Repulsion	1662.06650553	Eh
Dispersion correction	-0.017689247	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License