Bendiocarb_CONF4_gas

Title:	Bendiocarb_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387304
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_gas
O	0.789115	1.202508	0.441331
O	2.836134	0.384748	-0.188097
O	-1.585742	-0.450038	0.775265
O	-2.369625	-0.341641	-1.345974
N	-3.647878	0.263128	0.442859
C	2.143116	1.588354	0.164547
C	0.702638	-0.123254	0.213864
C	1.936089	-0.622953	-0.168077
C	2.760909	2.171731	1.417979
C	2.158620	2.540455	-1.013180
C	-0.388418	-0.947622	0.331828
C	2.130832	-1.949743	-0.460289
C	-0.218996	-2.300413	0.036543
C	1.016683	-2.787028	-0.348290
C	-2.532233	-0.183739	-0.168423
C	-4.844116	0.613778	-0.274978
H	2.224935	3.070215	1.722165
H	2.726536	1.455116	2.238169
H	3.801137	2.441425	1.238513
H	3.181920	2.818742	-1.263329
H	1.700689	2.082054	-1.889414
H	1.607762	3.449496	-0.773472
H	3.097713	-2.328299	-0.759927
H	-1.067596	-2.966034	0.116591
H	1.123169	-3.839124	-0.572753
H	-3.631764	0.365297	1.442344
H	-4.710341	0.378602	-1.326722
H	-5.068535	1.678392	-0.189690
H	-5.701189	0.049158	0.094388

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	1.347911
O1	C6	1.434854
O2	C6	1.432934
O2	C8	1.351275
O3	C11	1.370332
O3	C15	1.362831
O4	C15	1.199167
N5	H26	1.004823
N5	C16	1.438482
N5	C15	1.348340
C6	C10	1.514522
C6	C9	1.514295
C7	C11	1.372553
C7	C8	1.384550
C8	C12	1.372474
C9	H19	1.089503
C9	H17	1.089528
C9	H18	1.089693
C10	H21	1.089779
C10	H20	1.089569
C10	H22	1.089615
C11	C13	1.394970
C12	C14	1.398184
C12	H23	1.080716
C13	C14	1.382676
C13	H24	1.081472
C14	H25	1.081031
C16	H29	1.090780
C16	H27	1.085988
C16	H28	1.091348

Total SCF energy

	Value	Units
Total Energy	-782.74553664	Eh
Nuclear Repulsion	1136.20611088	Eh
Electronic Energy	-1918.95164752	Eh
One Electron Energy	-3322.60901332	Eh
Two Electron Energy	1403.65736580	Eh
Potential Energy	-1562.30855171	Eh
Kinetic Energy	779.56301508	Eh
Virial Ratio	2.00408244
Dispersion correction	-0.011154132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76969	0.47789	-0.29181
y	8.07214	-7.39729	0.67484
z	0.18099	0.64549	0.82648
μ [Debye]			2.81169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.74553664	Eh
Final Single Point Energy	-782.75669077
Nuclear Repulsion	1136.20611088	Eh
Dispersion correction	-0.011154132	Eh

Report data

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