proquinazid_CONF8_gas

Title:	proquinazid_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397446
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_CONF8_gas
H	-1.533428	1.532876	0.505499
C	-1.198076	0.572641	0.138062
C	-0.269281	-1.882341	-0.804326
C	0.172936	0.322178	0.052378
C	-2.083228	-0.407889	-0.245405
C	-1.620709	-1.639927	-0.719093
C	0.653667	-0.902383	-0.417938
H	-2.321137	-2.406613	-1.020726
H	0.100442	-2.830413	-1.170663
I	-4.148653	-0.061806	-0.124028
C	1.124282	1.354632	0.454571
O	0.815855	2.456475	0.846650
N	2.466187	0.972893	0.358677
C	3.480657	1.957046	0.740813
H	4.325179	1.435736	1.187483
H	3.038674	2.581398	1.514619
C	3.935168	2.821519	-0.427014
H	4.366010	2.191093	-1.207787
H	3.066739	3.320267	-0.861770
C	4.954151	3.859096	0.019796
H	4.537263	4.526435	0.775265
H	5.278481	4.475571	-0.817619
H	5.843210	3.390979	0.445505
N	1.991701	-1.166010	-0.514074
C	2.810338	-0.253976	-0.143162
O	4.117697	-0.424173	-0.226882
C	4.613707	-1.682228	-0.697048
H	5.630301	-1.459014	-1.022918
H	4.033995	-2.008546	-1.561265
C	4.623181	-2.746677	0.382182
H	3.597712	-3.007030	0.648627
H	5.057030	-3.643660	-0.069096
C	5.418635	-2.358534	1.620427
H	4.984830	-1.497816	2.128866
H	6.451631	-2.109334	1.371696
H	5.442870	-3.178914	2.336830

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	1.081444
C2	C4	1.396334
C2	C5	1.375493
C3	H9	1.081544
C3	C6	1.375641
C3	C7	1.400516
C4	C11	1.460404
C4	C7	1.397086
C5	I10	2.097734
C5	C6	1.398650
C6	H8	1.081383
C7	N24	1.367142
C11	N13	1.398438
C11	O12	1.209509
N13	C14	1.464150
N13	C25	1.369485
C14	H16	1.088090
C14	H15	1.088345
C14	C17	1.522404
C17	C20	1.521358
C17	H18	1.092094
C17	H19	1.091756
C20	H21	1.090812
C20	H23	1.091232
C20	H22	1.089264
N24	C25	1.280448
C25	O26	1.321046
O26	C27	1.431707
C27	H28	1.090632
C27	C30	1.515876
C27	H29	1.090606
C30	H31	1.091038
C30	H32	1.093826
C30	C33	1.522055
C33	H35	1.091352
C33	H36	1.089424
C33	H34	1.089740

Total SCF energy

	Value	Units
Total Energy	-1101.58087736	Eh
Nuclear Repulsion	1639.32787171	Eh
Electronic Energy	-2740.90874907	Eh
One Electron Energy	-4867.57668496	Eh
Two Electron Energy	2126.66793588	Eh
Potential Energy	-2015.43859364	Eh
Kinetic Energy	913.85771628	Eh
Virial Ratio	2.20541837
Dispersion correction	-0.016327531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	358.69733	-356.96595	1.73138
y	7.48289	-8.36947	-0.88658
z	11.18060	-11.46013	-0.27953
μ [Debye]			4.99503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.58087736	Eh
Final Single Point Energy	-1101.59720489
Nuclear Repulsion	1639.32787171	Eh
Dispersion correction	-0.016327531	Eh

Report data

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