proquinazid_CONF25_water

Title:	proquinazid_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397418
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_CONF25_water
H	-1.500014	1.659558	-0.419057
C	-1.246692	0.625693	-0.228175
C	-0.557082	-2.031140	0.269114
C	0.093689	0.261695	-0.066330
C	-2.218851	-0.343352	-0.144343
C	-1.876663	-1.676993	0.108291
C	0.455256	-1.065815	0.180869
H	-2.642833	-2.437177	0.177365
H	-0.290735	-3.061487	0.463848
I	-4.238125	0.171499	-0.397437
C	1.136906	1.273258	-0.141243
O	0.919793	2.464229	-0.300565
N	2.430207	0.791322	-0.025884
C	3.536391	1.755543	-0.072762
H	3.216789	2.580738	-0.703914
H	4.381789	1.294769	-0.578231
C	3.932861	2.267184	1.302867
H	3.061528	2.707793	1.792259
H	4.259652	1.436104	1.931035
C	5.042528	3.300211	1.194082
H	5.343348	3.655000	2.179565
H	4.723307	4.167720	0.614504
H	5.927522	2.884813	0.709328
N	1.758580	-1.443453	0.341052
C	2.660850	-0.536431	0.235334
O	3.937508	-0.812702	0.370946
C	4.337366	-2.160151	0.668812
H	3.924788	-2.840286	-0.078528
H	3.942153	-2.443032	1.645950
C	5.847224	-2.200699	0.657770
H	6.241419	-1.506622	1.404582
H	6.130863	-3.200811	0.992549
C	6.458993	-1.922974	-0.707063
H	6.240410	-0.914544	-1.059504
H	6.085959	-2.624315	-1.455201
H	7.543594	-2.024966	-0.672692

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	1.081427
C2	C4	1.398324
C2	C5	1.375198
C3	C7	1.401595
C3	H9	1.081886
C3	C6	1.375710
C4	C11	1.455051
C4	C7	1.397899
C5	C6	1.399827
C5	I10	2.099189
C6	H8	1.081512
C7	N24	1.366354
C11	N13	1.384990
C11	O12	1.221038
N13	C14	1.468183
N13	C25	1.372720
C14	H15	1.086943
C14	H16	1.087432
C14	C17	1.520303
C17	C20	1.519980
C17	H19	1.091825
C17	H18	1.092182
C20	H21	1.089745
C20	H22	1.091047
C20	H23	1.091218
N24	C25	1.283728
C25	O26	1.313230
O26	C27	1.436743
C27	H28	1.091477
C27	H29	1.091336
C27	C30	1.510443
C30	C33	1.521237
C30	H32	1.092132
C30	H31	1.093097
C33	H34	1.090378
C33	H36	1.089928
C33	H35	1.091212

Solvation input


CPCM Dielectric	-0.02454079Eh
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	-1101.59293227	Eh
Nuclear Repulsion	1627.12373131	Eh
Electronic Energy	-2728.71666358	Eh
One Electron Energy	-4843.36622214	Eh
Two Electron Energy	2114.64955855	Eh
Potential Energy	-2015.41790294	Eh
Kinetic Energy	913.82497066	Eh
Virial Ratio	2.20547475
Dispersion correction	-0.015976358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	369.62267	-367.47666	2.14600
y	-11.69375	10.09338	-1.60038
z	35.53804	-35.08233	0.45571
μ [Debye]			6.90238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59293227	Eh
Final Single Point Energy	-1101.60890863
CPCM Dielectric	-0.02454079	Eh
Nuclear Repulsion	1627.12373131	Eh
Dispersion correction	-0.015976358	Eh

Report data

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