Bendiocarb_CONF1_gas

Title:	Bendiocarb_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387307
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_gas
O	0.621982	1.024108	0.636908
O	2.732224	0.427641	0.007509
O	-1.644837	-0.855672	0.718394
O	-1.902354	0.392183	-1.154884
N	-3.529212	0.256912	0.438096
C	1.873486	1.560749	0.191083
C	0.647871	-0.286323	0.321974
C	1.929449	-0.658766	-0.045071
C	2.448206	2.453296	1.265531
C	1.668925	2.265576	-1.137226
C	-0.375108	-1.201799	0.341212
C	2.252147	-1.952104	-0.374910
C	-0.076185	-2.522006	0.007677
C	1.214791	-2.887569	-0.332068
C	-2.327576	-0.014469	-0.109513
C	-4.504792	1.103456	-0.194294
H	1.785790	3.298441	1.448448
H	2.579807	1.905590	2.197733
H	3.415570	2.844510	0.952649
H	1.224495	1.594231	-1.872483
H	0.999980	3.116474	-1.012826
H	2.619508	2.629878	-1.525741
H	3.258441	-2.232561	-0.651736
H	-0.869921	-3.256625	0.018865
H	1.422535	-3.917814	-0.585401
H	-3.747204	-0.159067	1.326116
H	-4.095098	1.483900	-1.125385
H	-4.759664	1.954287	0.439099
H	-5.420283	0.555531	-0.422861

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	1.347992
O1	C6	1.432831
O2	C8	1.351848
O2	C6	1.433549
O3	C11	1.369044
O3	C15	1.363519
O4	C15	1.199575
N5	C16	1.438162
N5	H26	1.004559
N5	C15	1.348129
C6	C9	1.510424
C6	C10	1.517574
C7	C11	1.372936
C7	C8	1.384152
C8	C12	1.373190
C9	H18	1.089175
C9	H17	1.089277
C9	H19	1.089374
C10	H21	1.089491
C10	H20	1.090333
C10	H22	1.089618
C11	C13	1.394112
C12	C14	1.397511
C12	H23	1.080702
C13	H24	1.081576
C13	C14	1.384082
C14	H25	1.081083
C16	H28	1.090899
C16	H27	1.086056
C16	H29	1.091141

Total SCF energy

	Value	Units
Total Energy	-782.74671710	Eh
Nuclear Repulsion	1152.09033376	Eh
Electronic Energy	-1934.83705086	Eh
One Electron Energy	-3354.48202568	Eh
Two Electron Energy	1419.64497482	Eh
Potential Energy	-1562.31215231	Eh
Kinetic Energy	779.56543521	Eh
Virial Ratio	2.00408084
Dispersion correction	-0.011635324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67214	1.07844	-0.59370
y	9.02806	-8.63210	0.39596
z	-1.18918	1.76851	0.57933
μ [Debye]			2.33635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.7467171	Eh
Final Single Point Energy	-782.75835242
Nuclear Repulsion	1152.09033376	Eh
Dispersion correction	-0.011635324	Eh

Report data

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