diethofencarb_CONF12_gas

Title:	diethofencarb_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397143
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_CONF12_gas
O	-3.779039	-0.667639	-0.293418
O	2.434419	1.594669	0.548770
O	3.895914	-0.483869	0.163630
O	-2.433165	1.118435	0.003962
N	-1.617505	-1.016212	-0.170794
C	-0.229011	-0.852252	-0.083481
C	1.761983	0.465132	0.270151
C	-4.957703	0.151692	-0.271174
C	2.564893	-0.674898	0.071207
C	0.382270	0.372615	0.195229
C	0.559869	-1.972478	-0.278304
C	1.945184	-1.880409	-0.198128
C	-5.365973	0.459019	1.158205
C	-6.023229	-0.624024	-1.020035
C	-2.591268	-0.068700	-0.138033
C	1.748321	2.827726	0.617140
C	4.744215	-1.595302	0.006371
C	1.355153	3.369590	-0.745077
C	6.170622	-1.123923	0.173253
H	-4.749517	1.087185	-0.796932
H	-0.233841	1.242665	0.349371
H	0.109742	-2.932705	-0.500170
H	2.526710	-2.777659	-0.357896
H	-1.933372	-1.960704	-0.316545
H	-6.280435	1.053171	1.163287
H	-4.599687	1.029598	1.680606
H	-5.561500	-0.458476	1.715727
H	-6.944484	-0.043160	-1.060577
H	-5.716763	-0.835242	-2.044453
H	-6.247406	-1.570898	-0.526614
H	2.452137	3.508734	1.096600
H	0.876783	2.759498	1.277700
H	4.610083	-2.048963	-0.984460
H	4.510803	-2.368594	0.749994
H	0.903500	4.355547	-0.630383
H	2.229968	3.472350	-1.386661
H	0.631883	2.733677	-1.253998
H	6.854824	-1.964602	0.059246
H	6.427978	-0.375088	-0.574954
H	6.328805	-0.690047	1.159873

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	1.339281
O1	C8	1.435635
O2	C7	1.343746
O2	C16	1.412740
O3	C9	1.347832
O3	C17	1.406993
O4	C15	1.206005
N5	C15	1.359068
N5	C6	1.400865
N5	H24	1.006519
C6	C11	1.383905
C6	C10	1.397012
C7	C9	1.408514
C7	C10	1.384840
C8	H20	1.093119
C8	C13	1.517978
C8	C14	1.515874
C9	C12	1.381969
C10	H21	1.077191
C11	H22	1.083455
C11	C12	1.390684
C12	H23	1.081090
C13	H26	1.088879
C13	H25	1.090543
C13	H27	1.091265
C14	H29	1.089939
C14	H30	1.091004
C14	H28	1.089843
C16	H32	1.095707
C16	H31	1.090418
C16	C18	1.517838
C17	H33	1.097973
C17	C19	1.511517
C17	H34	1.097924
C18	H37	1.089268
C18	H36	1.089721
C18	H35	1.090530
C19	H38	1.089895
C19	H40	1.089353
C19	H39	1.089403

Total SCF energy

	Value	Units
Total Energy	-901.90060144	Eh
Nuclear Repulsion	1455.51965460	Eh
Electronic Energy	-2357.42025604	Eh
One Electron Energy	-4118.52673696	Eh
Two Electron Energy	1761.10648091	Eh
Potential Energy	-1799.88840739	Eh
Kinetic Energy	897.98780595	Eh
Virial Ratio	2.00435729
Dispersion correction	-0.015258119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.59102	3.14236	-0.44866
y	3.01833	-3.72133	-0.70300
z	-1.12278	0.92340	-0.19938
μ [Debye]			2.17952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.90060144	Eh
Final Single Point Energy	-901.91585956
Nuclear Repulsion	1455.5196546	Eh
Dispersion correction	-0.015258119	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License