proquinazid_CONF20_water

Title:	proquinazid_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397420
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_CONF20_water
H	-1.559232	1.496094	0.537536
C	-1.191354	0.556669	0.147861
C	-0.209210	-1.853343	-0.855933
C	0.186866	0.348199	0.033297
C	-2.055215	-0.443263	-0.233636
C	-1.565189	-1.652655	-0.741118
C	0.694579	-0.855662	-0.463645
H	-2.244932	-2.437123	-1.044759
H	0.170571	-2.787365	-1.248098
I	-4.127501	-0.160614	-0.050580
C	1.119842	1.392462	0.428329
O	0.777688	2.498021	0.817242
N	2.459376	1.047649	0.344271
C	3.456437	2.061650	0.713322
H	4.313934	1.562255	1.157108
H	3.017666	2.673904	1.497605
C	3.877848	2.929299	-0.462678
H	4.314481	2.306132	-1.245990
H	2.997558	3.409366	-0.895769
C	4.879058	3.986730	-0.026420
H	4.453389	4.652159	0.726332
H	5.189743	4.601234	-0.871058
H	5.776203	3.535061	0.399906
N	2.035593	-1.082101	-0.577410
C	2.839790	-0.164630	-0.178970
O	4.146251	-0.293096	-0.249676
C	4.748625	-1.533162	-0.668063
H	5.570276	-1.237547	-1.319022
H	4.041737	-2.119359	-1.252208
C	5.270324	-2.308466	0.522352
H	5.819869	-3.160382	0.113751
H	6.005298	-1.701730	1.057055
C	4.199487	-2.803107	1.482896
H	4.648865	-3.394286	2.281104
H	3.469648	-3.436343	0.977585
H	3.660755	-1.981849	1.957812

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	1.081527
C2	C4	1.398598
C2	C5	1.375376
C3	H9	1.081861
C3	C6	1.375550
C3	C7	1.402174
C4	C11	1.454984
C4	C7	1.397857
C5	I10	2.099469
C5	C6	1.400104
C6	H8	1.081498
C7	N24	1.364747
C11	N13	1.385754
C11	O12	1.220895
N13	C14	1.469193
N13	C25	1.374087
C14	H16	1.087417
C14	H15	1.087034
C14	C17	1.520979
C17	C20	1.520165
C17	H18	1.092045
C17	H19	1.092219
C20	H21	1.091158
C20	H23	1.091159
C20	H22	1.089749
N24	C25	1.283449
C25	O26	1.314665
O26	C27	1.440717
C27	H28	1.089149
C27	C30	1.513392
C27	H29	1.088367
C30	H32	1.092805
C30	H31	1.093030
C30	C33	1.521186
C33	H35	1.090409
C33	H34	1.090215
C33	H36	1.090982

Solvation input


CPCM Dielectric	-0.02413381Eh
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	-1101.59017500	Eh
Nuclear Repulsion	1643.20806141	Eh
Electronic Energy	-2744.79823641	Eh
One Electron Energy	-4875.67922120	Eh
Two Electron Energy	2130.88098479	Eh
Potential Energy	-2015.40245407	Eh
Kinetic Energy	913.81227907	Eh
Virial Ratio	2.20548848
Dispersion correction	-0.016624720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	354.50282	-352.17916	2.32365
y	15.41697	-16.81886	-1.40189
z	6.12034	-6.54714	-0.42680
μ [Debye]			6.98270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.590175	Eh
Final Single Point Energy	-1101.60679972
CPCM Dielectric	-0.02413381	Eh
Nuclear Repulsion	1643.20806141	Eh
Dispersion correction	-0.016624720	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License