Bendiocarb_CONF1_water

Title:	Bendiocarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387298
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_CONF1_water
O	0.560303	1.020679	0.497469
O	2.702605	0.438071	-0.069650
O	-1.650551	-0.902650	0.702339
O	-1.939430	0.279115	-1.204837
N	-3.501797	0.280587	0.454849
C	1.842277	1.575660	0.131124
C	0.626662	-0.304448	0.250776
C	1.917108	-0.666020	-0.087911
C	2.366683	2.407096	1.273151
C	1.700898	2.338473	-1.166182
C	-0.376098	-1.241674	0.313499
C	2.268293	-1.965694	-0.361589
C	-0.053520	-2.569201	0.035487
C	1.248079	-2.919587	-0.286332
C	-2.350280	-0.063684	-0.116165
C	-4.469601	1.155388	-0.162537
H	1.699684	3.246905	1.463776
H	2.453527	1.815490	2.184207
H	3.347267	2.811803	1.024914
H	1.314930	1.700830	-1.962445
H	1.020480	3.179215	-1.036083
H	2.666200	2.735531	-1.478883
H	3.282262	-2.240517	-0.617725
H	-0.828613	-3.322768	0.083373
H	1.479852	-3.955076	-0.493064
H	-3.712045	-0.083554	1.370574
H	-4.074059	1.565736	-1.086435
H	-4.706592	1.983897	0.502089
H	-5.391558	0.622421	-0.390843

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	1.349527
O1	C6	1.444185
O2	C8	1.355122
O2	C6	1.440341
O3	C11	1.374905
O3	C15	1.365076
O4	C15	1.213060
N5	C16	1.443290
N5	H26	1.007648
N5	C15	1.330628
C6	C9	1.506822
C6	C10	1.511580
C7	C11	1.373992
C7	C8	1.382279
C8	C12	1.373821
C9	H18	1.089753
C9	H17	1.089268
C9	H19	1.089474
C10	H21	1.089377
C10	H20	1.090685
C10	H22	1.089608
C11	C13	1.394158
C12	C14	1.398718
C12	H23	1.081326
C13	H24	1.082093
C13	C14	1.385820
C14	H25	1.081062
C16	H27	1.085554
C16	H29	1.089120
C16	H28	1.088264

Solvation input


CPCM Dielectric	-0.03264424Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.76089229	Eh
Nuclear Repulsion	1150.46824691	Eh
Electronic Energy	-1933.22913921	Eh
One Electron Energy	-3352.39104907	Eh
Two Electron Energy	1419.16190987	Eh
Potential Energy	-1562.27091694	Eh
Kinetic Energy	779.51002464	Eh
Virial Ratio	2.00417040
Dispersion correction	-0.011547024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43569	0.66257	-0.77311
y	9.43187	-8.86634	0.56553
z	-0.55174	1.68102	1.12928
μ [Debye]			3.76393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.76089229	Eh
Final Single Point Energy	-782.77243932
CPCM Dielectric	-0.03264424	Eh
Nuclear Repulsion	1150.46824691	Eh
Dispersion correction	-0.011547024	Eh

Report data

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