diethofencarb_CONF198_gas

Title:	diethofencarb_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397137
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_CONF198_gas
O	-3.829512	-0.704040	0.093436
O	2.323609	1.649261	0.473760
O	3.871799	-0.562177	-0.221223
O	-2.479367	1.081530	0.374951
N	-1.664414	-1.012009	-0.077669
C	-0.279517	-0.826872	-0.105615
C	1.736893	0.469731	0.145407
C	-5.008960	0.089294	0.298813
C	2.514733	-0.643547	-0.180018
C	0.351427	0.380571	0.182528
C	0.498397	-1.932882	-0.444681
C	1.877342	-1.838300	-0.473713
C	-6.090244	-0.873766	0.746606
C	-5.380378	0.827169	-0.974398
C	-2.641273	-0.090560	0.151580
C	2.854436	2.406076	-0.610126
C	4.511077	-0.716592	1.038976
C	1.782384	2.963909	-1.526067
C	6.001528	-0.583552	0.835337
H	-4.813821	0.814199	1.093216
H	-0.214876	1.259022	0.448729
H	0.027150	-2.879519	-0.682764
H	2.474110	-2.702353	-0.736913
H	-1.983103	-1.950173	-0.256082
H	-5.804670	-1.398746	1.657915
H	-6.306900	-1.615262	-0.023801
H	-7.010567	-0.327229	0.951484
H	-4.601796	1.526455	-1.274152
H	-5.560125	0.129124	-1.793638
H	-6.294952	1.399867	-0.817023
H	3.572378	1.810838	-1.181754
H	3.407698	3.220359	-0.140293
H	4.269563	-1.699901	1.461335
H	4.152100	0.038357	1.745932
H	1.230080	2.174685	-2.036597
H	1.068027	3.577227	-0.976353
H	2.244785	3.589398	-2.290981
H	6.258960	0.399557	0.442648
H	6.518967	-0.711454	1.785676
H	6.376735	-1.337131	0.143723

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	C15	1.338525
O1	C8	1.436195
O2	C16	1.424554
O2	C7	1.357697
O3	C9	1.360128
O3	C17	1.421486
O4	C15	1.204119
N5	C15	1.362306
N5	C6	1.397496
N5	H24	1.006750
C6	C11	1.394050
C6	C10	1.392492
C7	C9	1.396540
C7	C10	1.388828
C8	H20	1.092997
C8	C14	1.517721
C8	C13	1.515644
C9	C12	1.385626
C10	H21	1.078535
C11	H22	1.083918
C11	C12	1.382490
C12	H23	1.082587
C13	H26	1.091001
C13	H25	1.089789
C13	H27	1.089804
C14	H28	1.088597
C14	H30	1.090502
C14	H29	1.091206
C16	H32	1.090825
C16	H31	1.093850
C16	C18	1.516384
C17	H34	1.094806
C17	C19	1.510170
C17	H33	1.097093
C18	H36	1.090252
C18	H37	1.090937
C18	H35	1.090209
C19	H40	1.089491
C19	H39	1.089608
C19	H38	1.089486

Total SCF energy

	Value	Units
Total Energy	-901.89709032	Eh
Nuclear Repulsion	1460.87636706	Eh
Electronic Energy	-2362.77345737	Eh
One Electron Energy	-4129.27529180	Eh
Two Electron Energy	1766.50183443	Eh
Potential Energy	-1799.88635885	Eh
Kinetic Energy	897.98926854	Eh
Virial Ratio	2.00435175
Dispersion correction	-0.016448375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43063	0.97551	-0.45512
y	4.25191	-5.00654	-0.75463
z	-2.09079	1.91110	-0.17969
μ [Debye]			2.28606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89709032	Eh
Final Single Point Energy	-901.91353869
Nuclear Repulsion	1460.87636706	Eh
Dispersion correction	-0.016448375	Eh

Report data

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