Bendiocarb_CONF3_gas

Title:	Bendiocarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387305
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_CONF3_gas
O	0.654115	1.118357	0.226552
O	2.728733	0.367351	-0.380573
O	-1.591212	-0.658453	0.881189
O	-2.084881	-0.008642	-1.234816
N	-3.543629	0.303288	0.476267
C	2.005978	1.542596	0.003348
C	0.664627	-0.228772	0.207340
C	1.917528	-0.690452	-0.156078
C	2.581838	2.081334	1.299447
C	2.032580	2.541810	-1.130111
C	-0.358977	-1.102418	0.479825
C	2.204536	-2.029291	-0.259863
C	-0.096263	-2.467695	0.377029
C	1.162632	-2.917865	0.019804
C	-2.384321	-0.101155	-0.077415
C	-4.554084	0.959748	-0.312895
H	3.622850	2.371837	1.160593
H	2.024142	2.957431	1.628960
H	2.538095	1.329668	2.088166
H	1.460575	3.430164	-0.864422
H	3.056414	2.848610	-1.341300
H	1.602888	2.111686	-2.033804
H	3.186651	-2.377652	-0.546201
H	-0.890874	-3.170261	0.588543
H	1.343364	-3.981421	-0.050132
H	-3.657994	0.230239	1.470977
H	-4.835104	0.355499	-1.174414
H	-4.226818	1.935404	-0.675706
H	-5.437976	1.101798	0.304130

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	1.347307
O1	C6	1.434340
O2	C8	1.351813
O2	C6	1.432121
O3	C11	1.369891
O3	C15	1.363277
O4	C15	1.199083
N5	H26	1.003924
N5	C16	1.440394
N5	C15	1.346898
C6	C9	1.517144
C6	C10	1.511246
C7	C11	1.373052
C7	C8	1.383829
C8	C12	1.373184
C9	H17	1.089669
C9	H18	1.089564
C9	H19	1.090410
C10	H20	1.089474
C10	H21	1.089478
C10	H22	1.089175
C11	C13	1.394119
C12	C14	1.397620
C12	H23	1.080692
C13	C14	1.383864
C13	H24	1.081547
C14	H25	1.081067
C16	H28	1.091164
C16	H27	1.089176
C16	H29	1.087273

Total SCF energy

	Value	Units
Total Energy	-782.74587529	Eh
Nuclear Repulsion	1145.78117716	Eh
Electronic Energy	-1928.52705245	Eh
One Electron Energy	-3341.81778615	Eh
Two Electron Energy	1413.29073370	Eh
Potential Energy	-1562.30977820	Eh
Kinetic Energy	779.56390292	Eh
Virial Ratio	2.00408173
Dispersion correction	-0.011396087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64334	0.26952	-0.37383
y	8.72396	-8.11036	0.61360
z	0.26795	0.60947	0.87742
μ [Debye]			2.88258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.74587529	Eh
Final Single Point Energy	-782.75727137
Nuclear Repulsion	1145.78117716	Eh
Dispersion correction	-0.011396087	Eh

Report data

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