Bendiocarb_CONF4_octanol

Title:	Bendiocarb_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387300
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H13NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Bendiocarb_CONF4_octanol
O	0.796811	1.208171	0.457522
O	2.833468	0.385462	-0.206155
O	-1.580883	-0.422640	0.795020
O	-2.364637	-0.416738	-1.324872
N	-3.652143	0.256898	0.430456
C	2.155068	1.599154	0.167061
C	0.705507	-0.115632	0.226980
C	1.931787	-0.619296	-0.173801
C	2.789423	2.163424	1.416040
C	2.157324	2.556329	-1.001669
C	-0.387576	-0.936470	0.351848
C	2.116298	-1.946089	-0.475758
C	-0.230492	-2.291410	0.053526
C	0.999635	-2.780610	-0.349692
C	-2.540439	-0.202638	-0.146949
C	-4.847460	0.594265	-0.302004
H	2.262240	3.062524	1.735138
H	2.766447	1.439937	2.231965
H	3.826959	2.435283	1.222679
H	3.178831	2.831120	-1.264304
H	1.682313	2.111360	-1.876968
H	1.621099	3.469751	-0.744018
H	3.076691	-2.330203	-0.791830
H	-1.079231	-2.956574	0.148068
H	1.100646	-3.833112	-0.577250
H	-3.651629	0.405291	1.427924
H	-4.719444	0.364309	-1.355610
H	-5.075678	1.656388	-0.209092
H	-5.699362	0.025056	0.069522

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.346826
O1	C6	1.442947
O2	C6	1.439641
O2	C8	1.350413
O3	C11	1.372736
O3	C15	1.362518
O4	C15	1.210061
N5	H26	1.008446
N5	C16	1.441907
N5	C15	1.334337
C6	C10	1.510668
C6	C9	1.510217
C7	C11	1.372661
C7	C8	1.384942
C8	C12	1.373172
C9	H19	1.089852
C9	H17	1.090012
C9	H18	1.090731
C10	H21	1.090771
C10	H20	1.089938
C10	H22	1.090074
C11	C13	1.396257
C12	C14	1.399734
C12	H23	1.081573
C13	C14	1.383876
C13	H24	1.082469
C14	H25	1.081548
C16	H29	1.089847
C16	H27	1.085980
C16	H28	1.090331

Solvation input


CPCM Dielectric	-0.02716350Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.76321473	Eh
Nuclear Repulsion	1135.68627712	Eh
Electronic Energy	-1918.44949186	Eh
One Electron Energy	-3322.39869248	Eh
Two Electron Energy	1403.94920063	Eh
Potential Energy	-1562.28180642	Eh
Kinetic Energy	779.51859169	Eh
Virial Ratio	2.00416234
Dispersion correction	-0.011157277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76389	0.34537	-0.41852
y	8.12147	-7.15226	0.96922
z	0.08077	1.13412	1.21489
μ [Debye]			4.09104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.76321473	Eh
Final Single Point Energy	-782.77437201
CPCM Dielectric	-0.0271635	Eh
Nuclear Repulsion	1135.68627712	Eh
Dispersion correction	-0.011157277	Eh

Report data

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