diethofencarb_CONF178_gas

Title:	diethofencarb_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF178_gas
O	-3.744677	-0.617520	0.225203
O	2.376242	1.752046	-0.420566
O	3.963536	-0.456406	0.237592
O	-2.407486	1.077928	-0.429862
N	-1.576746	-0.885428	0.412790
C	-0.191887	-0.709023	0.349208
C	1.809574	0.576442	-0.043457
C	-4.929883	0.098812	-0.155776
C	2.605524	-0.530292	0.265434
C	0.424095	0.487869	-0.006489
C	0.602516	-1.804020	0.684203
C	1.981116	-1.711441	0.636546
C	-6.056102	-0.471741	0.683237
C	-5.181324	-0.053554	-1.644864
C	-2.560242	-0.028222	0.020610
C	2.945852	2.529341	0.628872
C	4.552645	-0.494982	-1.058253
C	1.902900	3.140986	1.543168
C	4.433501	-1.850788	-1.725675
H	-4.796908	1.157025	0.082671
H	-0.154910	1.359837	-0.267067
H	0.144190	-2.743262	0.971740
H	2.591187	-2.568471	0.891202
H	-1.888893	-1.779548	0.753921
H	-5.860980	-0.350802	1.748565
H	-6.206983	-1.532754	0.479709
H	-6.986682	0.047206	0.454091
H	-6.100102	0.464718	-1.921129
H	-4.372495	0.375053	-2.234465
H	-5.295531	-1.103845	-1.917548
H	3.510871	3.314549	0.125134
H	3.658511	1.934347	1.207063
H	5.602809	-0.245651	-0.901045
H	4.125071	0.281574	-1.698700
H	1.341821	2.381899	2.088212
H	2.391559	3.780895	2.279183
H	1.194267	3.752116	0.984249
H	4.870565	-2.636950	-1.109579
H	3.395809	-2.113235	-1.932554
H	4.964267	-1.838271	-2.678572

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	C8	1.436311
O1	C15	1.338662
O2	C16	1.424768
O2	C7	1.358443
O3	C17	1.423991
O3	C9	1.360305
O4	C15	1.204088
N5	C6	1.397496
N5	H24	1.006607
N5	C15	1.362304
C6	C11	1.393670
C6	C10	1.392302
C7	C9	1.397788
C7	C10	1.388799
C8	C14	1.517834
C8	H20	1.092865
C8	C13	1.515864
C9	C12	1.386623
C10	H21	1.078645
C11	H22	1.083935
C11	C12	1.382527
C12	H23	1.082376
C13	H25	1.089781
C13	H26	1.090842
C13	H27	1.089859
C14	H28	1.090450
C14	H29	1.088824
C14	H30	1.091105
C16	H32	1.093712
C16	C18	1.515848
C16	H31	1.090665
C17	H33	1.090745
C17	C19	1.515869
C17	H34	1.093632
C18	H37	1.089968
C18	H36	1.090866
C18	H35	1.089998
C19	H38	1.090252
C19	H39	1.090175
C19	H40	1.090817

Total SCF energy

	Value	Units
Total Energy	-901.89602096	Eh
Nuclear Repulsion	1469.96195458	Eh
Electronic Energy	-2371.85797554	Eh
One Electron Energy	-4147.45025145	Eh
Two Electron Energy	1775.59227590	Eh
Potential Energy	-1799.88287214	Eh
Kinetic Energy	897.98685117	Eh
Virial Ratio	2.00435326
Dispersion correction	-0.016926085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01598	3.53721	-0.47877
y	1.26193	-1.98049	-0.71856
z	-2.37049	2.60102	0.23053
μ [Debye]			2.27160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89602096	Eh
Final Single Point Energy	-901.91294705
Nuclear Repulsion	1469.96195458	Eh
Dispersion correction	-0.016926085	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License