etobenzanid_CONF32_water

Title:	etobenzanid_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379447
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_CONF32_water
Cl	-3.494309	0.515596	1.808549
Cl	-3.958748	-2.421943	0.850173
O	4.485570	0.242315	-0.050352
O	4.100776	-2.053463	0.124422
O	-0.545256	4.028198	0.262149
N	-1.664473	2.089797	0.119626
C	0.775765	2.074486	0.129509
C	3.252105	0.786335	0.059553
C	-1.829105	0.763609	-0.298114
C	1.823584	2.597718	-0.625122
C	0.993675	0.916167	0.867225
C	-0.511311	2.808835	0.166867
C	3.042917	1.954059	-0.675161
C	2.220081	0.271628	0.842947
C	-2.689446	-0.077720	0.409433
C	-1.181238	0.271891	-1.426537
C	4.789153	-0.963017	0.624271
C	-2.884019	-1.389366	-0.011541
C	-1.355898	-1.043272	-1.816532
C	-2.209216	-1.880664	-1.116155
C	4.489959	-2.463607	-1.182650
C	3.815960	-3.777237	-1.494775
H	1.681261	3.503637	-1.199947
H	0.209376	0.502678	1.488509
H	3.845875	2.354716	-1.280627
H	2.340749	-0.622174	1.437516
H	-2.505921	2.617288	0.317888
H	-0.542727	0.926681	-2.003339
H	5.871205	-1.072739	0.504929
H	4.550198	-0.883895	1.687699
H	-0.839615	-1.416881	-2.689794
H	-2.358133	-2.904142	-1.430465
H	4.204555	-1.712256	-1.925543
H	5.580272	-2.570301	-1.229311
H	4.117484	-4.559817	-0.798023
H	4.092971	-4.099050	-2.498442
H	2.729642	-3.685791	-1.464693

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	1.719696
Cl2	C18	1.721572
O3	C17	1.414250
O3	C8	1.352580
O4	C17	1.383034
O4	C21	1.424120
O5	C12	1.223551
N6	C12	1.359790
N6	C9	1.400137
N6	H27	1.012714
C7	C12	1.482305
C7	C11	1.390472
C7	C10	1.393257
C8	C14	1.394167
C8	C13	1.395401
C9	C15	1.395938
C9	C16	1.390991
C10	H23	1.082298
C10	C13	1.379701
C11	H24	1.082632
C11	C14	1.385674
C13	H25	1.082523
C14	H26	1.080257
C15	C18	1.391220
C16	C19	1.382843
C16	H28	1.081271
C17	H30	1.092812
C17	H29	1.094129
C18	C20	1.384523
C19	C20	1.385606
C19	H31	1.081073
C20	H32	1.080960
C21	H34	1.096514
C21	H33	1.094474
C21	C22	1.509079
C22	H36	1.089792
C22	H37	1.090575
C22	H35	1.090326

Solvation input


CPCM Dielectric	-0.03648711Eh
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	-1819.67852754	Eh
Nuclear Repulsion	2022.92554423	Eh
Electronic Energy	-3842.60407177	Eh
One Electron Energy	-6516.67933207	Eh
Two Electron Energy	2674.07526030	Eh
Potential Energy	-3634.20307305	Eh
Kinetic Energy	1814.52454551	Eh
Virial Ratio	2.00284040
Dispersion correction	-0.018123873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.21132	-38.91837	1.29295
y	-9.96281	7.65985	-2.30296
z	-14.75209	13.39047	-1.36163
μ [Debye]			7.55275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67852754	Eh
Final Single Point Energy	-1819.69665142
CPCM Dielectric	-0.03648711	Eh
Nuclear Repulsion	2022.92554423	Eh
Dispersion correction	-0.018123873	Eh

Report data

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