proquinazid_CONF3_octanol

Title:	proquinazid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397435
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_CONF3_octanol
H	-1.614890	1.661615	-0.023792
C	-1.240578	0.650426	-0.110986
C	-0.239373	-1.944142	-0.334756
C	0.136579	0.431993	-0.213222
C	-2.093894	-0.428463	-0.125469
C	-1.595041	-1.731529	-0.237483
C	0.653080	-0.862754	-0.324882
H	-2.267232	-2.579063	-0.247272
H	0.150952	-2.950092	-0.418485
I	-4.167216	-0.132847	0.018541
C	1.058619	1.560504	-0.193580
O	0.711213	2.720899	-0.068133
N	2.397890	1.224070	-0.333360
C	3.390949	2.304633	-0.310659
H	2.909717	3.191549	-0.717085
H	4.200569	2.049851	-0.991348
C	3.921016	2.586058	1.087274
H	3.088706	2.838636	1.748587
H	4.388073	1.687406	1.496511
C	4.928104	3.724595	1.068830
H	5.779599	3.495708	0.425560
H	5.316337	3.918530	2.068886
H	4.477588	4.650219	0.706515
N	1.994630	-1.099527	-0.413433
C	2.785714	-0.089320	-0.408448
O	4.091410	-0.230329	-0.483652
C	4.657244	-1.550133	-0.517586
H	5.645303	-1.402808	-0.953287
H	4.080155	-2.186309	-1.190171
C	4.771505	-2.160231	0.864110
H	5.337954	-1.486378	1.511976
H	3.780291	-2.274972	1.306566
C	5.462447	-3.513932	0.795737
H	5.546473	-3.956070	1.788193
H	6.471057	-3.430608	0.387064
H	4.908493	-4.215565	0.170096

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	1.081765
C2	C4	1.398115
C2	C5	1.375631
C3	C7	1.402130
C3	H9	1.082266
C3	C6	1.375682
C4	C11	1.457423
C4	C7	1.398432
C5	C6	1.399779
C5	I10	2.099236
C6	H8	1.081781
C7	N24	1.365159
C11	N13	1.387938
C11	O12	1.217762
N13	C14	1.467753
N13	C25	1.371510
C14	H15	1.087836
C14	H16	1.087996
C14	C17	1.521311
C17	C20	1.520142
C17	H19	1.092334
C17	H18	1.092644
C20	H22	1.090159
C20	H23	1.091337
C20	H21	1.091435
N24	C25	1.283104
C25	O26	1.315440
O26	C27	1.436385
C27	H28	1.089863
C27	H29	1.090927
C27	C30	1.514714
C30	H32	1.091530
C30	C33	1.521375
C30	H31	1.093011
C33	H34	1.089732
C33	H36	1.091137
C33	H35	1.091444

Solvation input


CPCM Dielectric	-0.01960757Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59816752	Eh
Nuclear Repulsion	1630.38178834	Eh
Electronic Energy	-2731.97995586	Eh
One Electron Energy	-4849.87677903	Eh
Two Electron Energy	2117.89682317	Eh
Potential Energy	-2015.41354646	Eh
Kinetic Energy	913.81537895	Eh
Virial Ratio	2.20549314
Dispersion correction	-0.015946646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	359.51824	-357.33122	2.18702
y	10.48950	-11.81108	-1.32158
z	5.67947	-5.70886	-0.02939
μ [Debye]			6.49553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59816752	Eh
Final Single Point Energy	-1101.61411416
CPCM Dielectric	-0.01960757	Eh
Nuclear Repulsion	1630.38178834	Eh
Dispersion correction	-0.015946646	Eh

Report data

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