diethofencarb_CONF46_gas

Title:	diethofencarb_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397132
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_CONF46_gas
O	-3.856211	-1.042578	0.009659
O	2.235960	1.635429	-0.056106
O	3.805854	-0.403635	0.062462
O	-2.596962	0.831092	-0.129122
N	-1.678787	-1.253823	0.095457
C	-0.299410	-1.010406	0.088416
C	1.626874	0.440645	0.011560
C	-5.112755	-0.349650	-0.069519
C	2.485677	-0.673721	0.078610
C	0.252904	0.271881	0.017257
C	0.543788	-2.105462	0.158704
C	1.924673	-1.934020	0.154068
C	-5.316409	0.347119	-1.404664
C	-5.357427	0.558921	1.123984
C	-2.702472	-0.365273	-0.019747
C	1.444876	2.802353	-0.121464
C	4.711737	-1.478468	0.123652
C	2.374268	3.991400	-0.197276
C	6.113217	-0.913567	0.091348
H	-5.822039	-1.177998	-0.011008
H	-0.402481	1.125010	-0.035455
H	0.140376	-3.109413	0.215716
H	2.549539	-2.814627	0.208913
H	-1.948353	-2.220169	0.175555
H	-6.361877	0.645574	-1.493593
H	-5.096336	-0.323164	-2.235888
H	-4.701368	1.238477	-1.503563
H	-4.745833	1.457844	1.092072
H	-6.404958	0.863348	1.130151
H	-5.164188	0.037668	2.062039
H	0.798808	2.878980	0.761420
H	0.789478	2.774807	-1.000204
H	4.559435	-2.162079	-0.721823
H	4.559777	-2.061175	1.041603
H	3.009477	3.940536	-1.080893
H	1.792144	4.911070	-0.252523
H	3.014609	4.049613	0.682210
H	6.289206	-0.349647	-0.823957
H	6.291511	-0.253495	0.939448
H	6.841209	-1.723529	0.134583

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	1.338178
O1	C8	1.437123
O2	C7	1.342786
O2	C16	1.411310
O3	C17	1.406995
O3	C9	1.347618
O4	C15	1.205979
N5	C6	1.400708
N5	H24	1.006432
N5	C15	1.360413
C6	C11	1.383861
C6	C10	1.397989
C7	C9	1.408492
C7	C10	1.384308
C8	H20	1.092093
C8	C13	1.519728
C8	C14	1.519808
C9	C12	1.381583
C10	H21	1.077097
C11	H22	1.083471
C11	C12	1.391495
C12	H23	1.081173
C13	H27	1.087463
C13	H25	1.090865
C13	H26	1.090250
C14	H30	1.090410
C14	H28	1.087717
C14	H29	1.090887
C16	H32	1.096581
C16	C18	1.511076
C16	H31	1.096704
C17	H34	1.097849
C17	H33	1.097883
C17	C19	1.511391
C18	H35	1.089429
C18	H36	1.089823
C18	H37	1.089459
C19	H38	1.089386
C19	H40	1.089899
C19	H39	1.089384

Total SCF energy

	Value	Units
Total Energy	-901.89882330	Eh
Nuclear Repulsion	1452.38916502	Eh
Electronic Energy	-2354.28798832	Eh
One Electron Energy	-4112.34156347	Eh
Two Electron Energy	1758.05357515	Eh
Potential Energy	-1799.88782426	Eh
Kinetic Energy	897.98900096	Eh
Virial Ratio	2.00435398
Dispersion correction	-0.015021529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18884	-0.17986	-0.36870
y	7.14512	-7.83499	-0.68987
z	-0.61490	0.67562	0.06071
μ [Debye]			1.99421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.8988233	Eh
Final Single Point Energy	-901.91384483
Nuclear Repulsion	1452.38916502	Eh
Dispersion correction	-0.015021529	Eh

Report data

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