diethofencarb_CONF100_water

Title:	diethofencarb_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397119
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_CONF100_water
O	-2.850970	-0.014129	0.102508
O	1.724671	1.611619	-0.060628
O	3.602893	-0.143394	0.029858
O	-3.915245	-1.996183	0.140595
N	-1.668095	-1.918057	0.093227
C	-0.357946	-1.413645	0.077811
C	1.312134	0.328296	-0.001520
C	-4.090440	0.733875	0.094169
C	2.340297	-0.629435	0.049505
C	-0.018789	-0.057981	0.009502
C	0.659424	-2.355497	0.129267
C	1.993898	-1.966016	0.113971
C	-4.637957	0.814707	-1.315629
C	-3.758175	2.094393	0.665959
C	-2.892037	-1.334513	0.112123
C	0.753508	2.650524	-0.109973
C	4.680995	-1.068464	0.081939
C	1.484431	3.969063	-0.162986
C	5.970102	-0.285616	0.045272
H	-4.806839	0.232929	0.748135
H	-0.784370	0.696985	-0.035785
H	0.422372	-3.411037	0.183615
H	2.752703	-2.735334	0.155576
H	-1.721921	-2.926863	0.115494
H	-4.864927	-0.168622	-1.726549
H	-3.934149	1.315852	-1.981898
H	-5.564004	1.389986	-1.312656
H	-3.046142	2.632056	0.037288
H	-4.667465	2.691725	0.727709
H	-3.344660	2.015485	1.671622
H	0.107199	2.606745	0.772785
H	0.116856	2.530844	-0.992632
H	4.628734	-1.759046	-0.766413
H	4.622390	-1.666092	0.997834
H	2.103840	4.120561	0.721157
H	2.115817	4.042932	-1.048517
H	0.757862	4.780051	-0.203370
H	6.060418	0.295556	-0.872591
H	6.052488	0.390958	0.896063
H	6.811914	-0.976231	0.086076

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	1.447710
O1	C15	1.321057
O2	C16	1.422995
O2	C7	1.349296
O3	C17	1.421538
O3	C9	1.353060
O4	C15	1.218841
N5	C6	1.403980
N5	C15	1.356066
N5	H24	1.010486
C6	C10	1.399113
C6	C11	1.387362
C7	C9	1.406048
C7	C10	1.385889
C8	C14	1.512730
C8	C13	1.514543
C8	H20	1.091717
C9	C12	1.382243
C10	H21	1.076169
C11	H22	1.083195
C11	C12	1.390234
C12	H23	1.081372
C13	H26	1.091057
C13	H27	1.090192
C13	H25	1.089636
C14	H28	1.091467
C14	H30	1.090220
C14	H29	1.089691
C16	C18	1.508510
C16	H32	1.094868
C16	H31	1.094940
C17	C19	1.508639
C17	H33	1.095142
C17	H34	1.095197
C18	H36	1.090078
C18	H37	1.089603
C18	H35	1.090105
C19	H40	1.089615
C19	H39	1.090131
C19	H38	1.090133

Solvation input


CPCM Dielectric	-0.03724621Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-901.91276528	Eh
Nuclear Repulsion	1475.90385058	Eh
Electronic Energy	-2377.81661585	Eh
One Electron Energy	-4159.68516012	Eh
Two Electron Energy	1781.86854427	Eh
Potential Energy	-1799.84872243	Eh
Kinetic Energy	897.93595716	Eh
Virial Ratio	2.00442883
Dispersion correction	-0.015921095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64197	-2.97669	0.66529
y	15.19928	-14.50250	0.69678
z	-1.73499	1.69880	-0.03618
μ [Debye]			2.45045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91276528	Eh
Final Single Point Energy	-901.92868637
CPCM Dielectric	-0.03724621	Eh
Nuclear Repulsion	1475.90385058	Eh
Dispersion correction	-0.015921095	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License