etobenzanid_CONF33_water

Title:	etobenzanid_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379446
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF33_water
Cl	-3.915242	-1.390363	-0.712081
Cl	-4.488267	1.338753	-2.119217
O	4.044700	-0.337582	-1.295428
O	5.476895	0.732806	0.210442
O	-0.469799	-2.793898	2.392639
N	-1.742278	-1.324924	1.273802
C	0.650267	-1.457281	0.799956
C	2.979844	-0.709474	-0.549383
C	-1.965998	-0.101767	0.629490
C	0.615851	-1.170510	-0.565168
C	1.867719	-1.386933	1.466061
C	-0.545056	-1.905225	1.554524
C	1.767128	-0.808296	-1.234114
C	3.025936	-0.998561	0.813034
C	-2.981918	-0.000662	-0.321509
C	-1.217275	1.027836	0.939584
C	5.331657	-0.289806	-0.710083
C	-3.227497	1.213188	-0.953666
C	-1.451807	2.223693	0.285454
C	-2.457624	2.326146	-0.661420
C	5.462174	2.045674	-0.339531
C	5.844726	3.025271	0.742903
H	-0.306191	-1.251505	-1.126290
H	1.920742	-1.611858	2.523317
H	1.735657	-0.602430	-2.296420
H	3.939180	-0.929568	1.385229
H	-2.546839	-1.778048	1.690274
H	-0.451585	0.966741	1.700633
H	5.555974	-1.227393	-0.194710
H	6.010833	-0.171947	-1.559760
H	-0.857933	3.093435	0.528330
H	-2.649634	3.264951	-1.161948
H	6.166410	2.104987	-1.177821
H	4.469514	2.290633	-0.729983
H	5.145592	2.989289	1.578991
H	5.826773	4.037586	0.340106
H	6.848664	2.834362	1.122814

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.718985
Cl2	C18	1.721574
O3	C17	1.414627
O3	C8	1.352333
O4	C21	1.423485
O4	C17	1.383545
O5	C12	1.223863
N6	C12	1.359741
N6	H27	1.012960
N6	C9	1.400465
C7	C12	1.482843
C7	C10	1.395344
C7	C11	1.389545
C8	C13	1.396174
C8	C14	1.393512
C9	C15	1.395247
C9	C16	1.390233
C10	H23	1.082395
C10	C13	1.379901
C11	C14	1.385187
C11	H24	1.082217
C13	H25	1.082527
C14	H26	1.079899
C15	C18	1.390454
C16	C19	1.383100
C16	H28	1.081300
C17	H30	1.094131
C17	H29	1.093159
C18	C20	1.384481
C19	H31	1.080799
C19	C20	1.385184
C20	H32	1.081088
C21	H34	1.094455
C21	H33	1.096447
C21	C22	1.509178
C22	H36	1.089656
C22	H37	1.090261
C22	H35	1.090471

Solvation input


CPCM Dielectric	-0.03605515Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.67867013	Eh
Nuclear Repulsion	1998.47171365	Eh
Electronic Energy	-3818.15038377	Eh
One Electron Energy	-6467.80966105	Eh
Two Electron Energy	2649.65927728	Eh
Potential Energy	-3634.20926243	Eh
Kinetic Energy	1814.53059230	Eh
Virial Ratio	2.00283714
Dispersion correction	-0.017884712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.74148	-47.39430	1.34718
y	13.44567	-11.00350	2.44217
z	7.50413	-8.33309	-0.82897
μ [Debye]			7.39584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67867013	Eh
Final Single Point Energy	-1819.69655484
CPCM Dielectric	-0.03605515	Eh
Nuclear Repulsion	1998.47171365	Eh
Dispersion correction	-0.017884712	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License