diethofencarb_CONF50_gas

Title:	diethofencarb_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397130
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_CONF50_gas
O	-3.926223	0.051947	-0.171940
O	2.773414	1.819594	-0.117978
O	3.751219	-0.556645	0.112970
O	-2.734399	-1.856979	0.001649
N	-1.738449	0.202761	-0.107846
C	-0.371788	-0.096918	-0.046667
C	1.873785	0.822491	-0.060125
C	-5.169507	-0.666006	-0.169334
C	2.406717	-0.475221	0.065218
C	0.503858	0.995102	-0.114549
C	0.149527	-1.371043	0.075306
C	1.532485	-1.541672	0.129366
C	-6.180857	0.241102	-0.841751
C	-5.573488	-1.029047	1.247956
C	-2.791813	-0.656807	-0.082239
C	2.314235	3.146077	-0.236029
C	4.338451	-1.829011	0.251656
C	3.518443	4.057797	-0.274238
C	5.838728	-1.651596	0.291030
H	-5.051931	-1.580086	-0.756941
H	0.089814	1.991187	-0.211663
H	-0.491258	-2.234826	0.128478
H	1.907868	-2.551153	0.224666
H	-1.973200	1.177668	-0.190693
H	-6.315637	1.169147	-0.284470
H	-7.147829	-0.258751	-0.894943
H	-5.878767	0.491937	-1.858461
H	-6.532255	-1.548583	1.238323
H	-4.845836	-1.689531	1.716503
H	-5.684557	-0.135585	1.864477
H	1.668194	3.407458	0.611832
H	1.718108	3.268345	-1.149448
H	4.056031	-2.478659	-0.586773
H	3.989782	-2.317074	1.170759
H	4.111334	3.965118	0.634837
H	4.158464	3.829230	-1.125549
H	3.194804	5.094723	-0.362877
H	6.140737	-1.029116	1.132424
H	6.323545	-2.621907	0.397440
H	6.204836	-1.190098	-0.625395

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	1.340621
O1	C8	1.435694
O2	C16	1.408666
O2	C7	1.344207
O3	C9	1.347811
O3	C17	1.408187
O4	C15	1.204469
N5	H24	1.006189
N5	C6	1.400469
N5	C15	1.359812
C6	C10	1.401382
C6	C11	1.382042
C7	C9	1.408469
C7	C10	1.381831
C8	H20	1.093000
C8	C14	1.517798
C8	C13	1.515856
C9	C12	1.380476
C10	H21	1.083074
C11	C12	1.394493
C11	H22	1.076826
C12	H23	1.081224
C13	H27	1.089897
C13	H25	1.090869
C13	H26	1.089824
C14	H30	1.091196
C14	H29	1.088693
C14	H28	1.090525
C16	H31	1.097523
C16	C18	1.510897
C16	H32	1.097566
C17	C19	1.511244
C17	H34	1.097509
C17	H33	1.097619
C18	H36	1.089312
C18	H37	1.089869
C18	H35	1.089278
C19	H38	1.089328
C19	H39	1.089896
C19	H40	1.089427

Total SCF energy

	Value	Units
Total Energy	-901.90170390	Eh
Nuclear Repulsion	1430.91152487	Eh
Electronic Energy	-2332.81322878	Eh
One Electron Energy	-4069.15504947	Eh
Two Electron Energy	1736.34182069	Eh
Potential Energy	-1799.89204199	Eh
Kinetic Energy	897.99033809	Eh
Virial Ratio	2.00435569
Dispersion correction	-0.014432302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48067	0.24074	-0.23993
y	4.58347	-3.67292	0.91055
z	1.03293	-1.08963	-0.05670
μ [Debye]			2.39776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.9017039	Eh
Final Single Point Energy	-901.9161362
Nuclear Repulsion	1430.91152487	Eh
Dispersion correction	-0.014432302	Eh

Report data

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