proquinazid_CONF14_water

Title:	proquinazid_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397424
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_CONF14_water
H	-1.520579	1.603205	-0.257223
C	-1.200287	0.585854	-0.077940
C	-0.335189	-2.024626	0.387663
C	0.126875	0.335143	0.283381
C	-2.074673	-0.469113	-0.194006
C	-1.643388	-1.780775	0.037704
C	0.576488	-0.967563	0.520511
H	-2.331106	-2.610215	-0.056952
H	-0.000940	-3.038489	0.563693
I	-4.076161	-0.114060	-0.718149
C	1.067903	1.437431	0.408395
O	0.785644	2.603437	0.180239
N	2.339844	1.077990	0.822082
C	3.349365	2.135987	0.955257
H	4.014277	1.882331	1.776955
H	2.829035	3.043251	1.252835
C	4.131976	2.370567	-0.327128
H	4.639870	1.450938	-0.626750
H	3.441615	2.626298	-1.134008
C	5.148745	3.484594	-0.141228
H	4.663397	4.427061	0.117532
H	5.720423	3.648339	-1.054401
H	5.857299	3.246666	0.653778
N	1.869877	-1.234233	0.868175
C	2.676170	-0.243145	0.990405
O	3.939629	-0.396124	1.321126
C	4.539174	-1.701008	1.392904
H	3.779322	-2.461670	1.563149
H	5.187318	-1.663281	2.267464
C	5.350221	-1.985972	0.146464
H	6.131776	-1.228952	0.041626
H	5.865871	-2.932575	0.326942
C	4.537830	-2.080793	-1.135819
H	3.761629	-2.843448	-1.063641
H	5.181722	-2.347024	-1.974360
H	4.057695	-1.134587	-1.391320

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	1.081542
C2	C4	1.398130
C2	C5	1.375128
C3	C7	1.402207
C3	H9	1.081955
C3	C6	1.375979
C4	C11	1.454717
C4	C7	1.398365
C5	C6	1.400055
C5	I10	2.099224
C6	H8	1.081613
C7	N24	1.365591
C11	N13	1.384980
C11	O12	1.221186
N13	C14	1.468409
N13	C25	1.373625
C14	H16	1.087393
C14	H15	1.087031
C14	C17	1.520532
C17	C20	1.519682
C17	H18	1.092450
C17	H19	1.092269
C20	H21	1.091221
C20	H22	1.089731
C20	H23	1.091189
N24	C25	1.283473
C25	O26	1.314955
O26	C27	1.437821
C27	H29	1.089206
C27	H28	1.088561
C27	C30	1.514138
C30	H32	1.092943
C30	H31	1.093114
C30	C33	1.520927
C33	H34	1.090569
C33	H36	1.091383
C33	H35	1.090242

Solvation input


CPCM Dielectric	-0.02424024Eh
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	-1101.59015122	Eh
Nuclear Repulsion	1650.65990185	Eh
Electronic Energy	-2752.25005307	Eh
One Electron Energy	-4890.53175781	Eh
Two Electron Energy	2138.28170475	Eh
Potential Energy	-2015.40671821	Eh
Kinetic Energy	913.81656699	Eh
Virial Ratio	2.20548280
Dispersion correction	-0.017185299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	352.45417	-350.18576	2.26841
y	11.31254	-12.79024	-1.47769
z	52.55533	-52.08954	0.46580
μ [Debye]			6.98241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59015122	Eh
Final Single Point Energy	-1101.60733651
CPCM Dielectric	-0.02424024	Eh
Nuclear Repulsion	1650.65990185	Eh
Dispersion correction	-0.017185299	Eh

Report data

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