etobenzanid_CONF93_octanol

Title:	etobenzanid_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379469
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_CONF93_octanol
Cl	-2.242131	-1.522142	1.144277
Cl	-5.330572	-1.678127	1.352661
O	5.152592	0.726176	-0.632007
O	5.490698	-1.129930	0.613610
O	-0.772924	2.711400	-1.474617
N	-1.210451	0.765895	-0.367913
C	1.062483	1.358492	-0.851671
C	3.810554	0.854765	-0.701456
C	-2.598301	0.741648	-0.314198
C	1.980771	2.409075	-0.861718
C	1.549044	0.055905	-0.787735
C	-0.384411	1.687064	-0.942756
C	3.334761	2.164397	-0.777215
C	2.907810	-0.205576	-0.711435
C	-3.212251	-0.307965	0.389622
C	-3.420807	1.692333	-0.921017
C	5.730283	-0.545068	-0.624634
C	-4.595618	-0.385228	0.484497
C	-4.797458	1.595465	-0.817564
C	-5.400542	0.566290	-0.117785
C	6.018049	-2.440251	0.715935
C	5.599203	-3.033135	2.038998
H	1.634521	3.432421	-0.922062
H	0.878158	-0.794344	-0.818129
H	4.037611	2.988004	-0.771927
H	3.229802	-1.235748	-0.660554
H	-0.748176	0.030387	0.144972
H	-2.991227	2.510576	-1.472936
H	5.339746	-1.163625	-1.447427
H	6.800647	-0.379952	-0.794391
H	-5.413432	2.345245	-1.295476
H	-6.476646	0.499622	-0.039752
H	5.652752	-3.065804	-0.109193
H	7.112787	-2.416503	0.637818
H	4.514042	-3.115118	2.113590
H	5.958724	-2.435820	2.877803
H	6.016913	-4.034918	2.140857

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	1.727676
Cl2	C18	1.722049
O3	C17	1.396368
O3	C8	1.349972
O4	C17	1.390220
O4	C21	1.416161
O5	C12	1.217819
N6	C9	1.389101
N6	C12	1.364309
N6	H27	1.008822
C7	C12	1.486526
C7	C11	1.391963
C7	C10	1.395378
C8	C14	1.392612
C8	C13	1.395441
C9	C16	1.395904
C9	C15	1.404986
C10	H23	1.082020
C10	C13	1.378513
C11	H24	1.083483
C11	C14	1.385799
C13	H25	1.082753
C14	H26	1.080519
C15	C18	1.388767
C16	C19	1.383927
C16	H28	1.076418
C17	H30	1.096248
C17	H29	1.100963
C18	C20	1.384208
C19	H31	1.081663
C19	C20	1.382969
C20	H32	1.080987
C21	C22	1.509119
C21	H33	1.097996
C21	H34	1.097778
C22	H36	1.090704
C22	H35	1.090807
C22	H37	1.090150

Solvation input


CPCM Dielectric	-0.02703167Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68998739	Eh
Nuclear Repulsion	1926.07667236	Eh
Electronic Energy	-3745.76665975	Eh
One Electron Energy	-6323.14755596	Eh
Two Electron Energy	2577.38089621	Eh
Potential Energy	-3634.21387105	Eh
Kinetic Energy	1814.52388366	Eh
Virial Ratio	2.00284708
Dispersion correction	-0.015332407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.67215	-42.31843	1.35372
y	-2.14192	0.42974	-1.71218
z	-3.81394	3.61017	-0.20376
μ [Debye]			5.57207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68998739	Eh
Final Single Point Energy	-1819.7053198
CPCM Dielectric	-0.02703167	Eh
Nuclear Repulsion	1926.07667236	Eh
Dispersion correction	-0.015332407	Eh

Report data

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