diethofencarb_CONF50_water

Title:	diethofencarb_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397111
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_water
O	-3.930713	0.051851	-0.183642
O	2.774678	1.819956	-0.105691
O	3.754254	-0.551441	0.117674
O	-2.725028	-1.849218	-0.040936
N	-1.741216	0.213961	-0.099984
C	-0.375130	-0.093649	-0.039819
C	1.868613	0.823876	-0.051219
C	-5.182665	-0.673446	-0.173579
C	2.404079	-0.473827	0.072225
C	0.499839	1.000839	-0.107245
C	0.150545	-1.368313	0.084424
C	1.534599	-1.543041	0.137826
C	-6.197473	0.226443	-0.844093
C	-5.574315	-1.023145	1.247878
C	-2.793546	-0.637468	-0.100594
C	2.317444	3.161879	-0.233389
C	4.346550	-1.837133	0.251455
C	3.527325	4.061434	-0.275453
C	5.844624	-1.662560	0.282960
H	-5.065671	-1.585133	-0.763294
H	0.082935	1.995698	-0.203532
H	-0.475456	-2.241834	0.144531
H	1.909717	-2.552579	0.234364
H	-1.961834	1.197620	-0.170121
H	-6.342894	1.153348	-0.287334
H	-7.157086	-0.287479	-0.892510
H	-5.902794	0.474481	-1.863925
H	-6.522679	-1.560737	1.240607
H	-4.838321	-1.663355	1.733416
H	-5.704832	-0.123834	1.851759
H	1.674388	3.422788	0.613318
H	1.725122	3.272958	-1.147331
H	4.054817	-2.476450	-0.588522
H	3.998204	-2.319598	1.170682
H	4.119843	3.978223	0.635756
H	4.165978	3.833128	-1.128922
H	3.202504	5.097287	-0.369159
H	6.160651	-1.051990	1.128840
H	6.317362	-2.639228	0.382343
H	6.214174	-1.204935	-0.634823

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	1.332369
O1	C8	1.446907
O2	C16	1.423421
O2	C7	1.347626
O3	C9	1.353167
O3	C17	1.421871
O4	C15	1.215151
N5	C6	1.401583
N5	H24	1.010533
N5	C15	1.353636
C6	C10	1.402862
C6	C11	1.384391
C7	C9	1.409253
C7	C10	1.381303
C8	H20	1.092074
C8	C14	1.515328
C8	C13	1.513018
C9	C12	1.379680
C10	H21	1.082970
C11	C12	1.396061
C11	H22	1.076350
C12	H23	1.081296
C13	H27	1.090145
C13	H25	1.091000
C13	H26	1.089641
C14	H30	1.091085
C14	H29	1.089634
C14	H28	1.090162
C16	H31	1.094764
C16	C18	1.508238
C16	H32	1.094748
C17	C19	1.508540
C17	H34	1.095032
C17	H33	1.095169
C18	H36	1.090142
C18	H37	1.089624
C18	H35	1.090093
C19	H38	1.090038
C19	H39	1.089605
C19	H40	1.090098

Solvation input


CPCM Dielectric	-0.03740828Eh
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	-901.91610030	Eh
Nuclear Repulsion	1428.94855237	Eh
Electronic Energy	-2330.86465266	Eh
One Electron Energy	-4066.27002557	Eh
Two Electron Energy	1735.40537291	Eh
Potential Energy	-1799.84817386	Eh
Kinetic Energy	897.93207357	Eh
Virial Ratio	2.00443689
Dispersion correction	-0.014417574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46205	-0.19445	-0.65650
y	4.50623	-3.08649	1.41974
z	1.06614	-1.13399	-0.06784
μ [Debye]			3.97957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.9161003	Eh
Final Single Point Energy	-901.93051787
CPCM Dielectric	-0.03740828	Eh
Nuclear Repulsion	1428.94855237	Eh
Dispersion correction	-0.014417574	Eh

Report data

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