diethofencarb_CONF16_octanol

Title:	diethofencarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397126
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_CONF16_octanol
O	-3.766695	-0.778285	-0.270737
O	2.388802	1.730962	0.231917
O	3.893815	-0.343629	0.381500
O	-2.460808	1.055553	-0.159444
N	-1.598588	-1.061746	-0.078486
C	-0.219048	-0.845389	0.030219
C	1.745767	0.548998	0.182393
C	-4.974720	0.011637	-0.331958
C	2.571439	-0.589434	0.249451
C	0.369203	0.421890	0.076114
C	0.594843	-1.966834	0.092696
C	1.975008	-1.836570	0.201999
C	-5.406669	0.416730	1.063115
C	-6.006651	-0.848513	-1.029189
C	-2.597225	-0.150104	-0.167594
C	1.629674	2.931505	0.195286
C	4.821847	-1.414609	0.282988
C	2.587189	4.093711	0.289081
C	5.034456	-1.887745	-1.139860
H	-4.783889	0.903037	-0.934191
H	-0.246580	1.304031	0.027480
H	0.162001	-2.959116	0.055423
H	2.567478	-2.740183	0.248736
H	-1.877603	-2.032679	-0.097820
H	-5.610915	-0.458240	1.682534
H	-6.322434	1.006057	1.004459
H	-4.656434	1.028506	1.564027
H	-6.228001	-1.753850	-0.461401
H	-6.934481	-0.286229	-1.135705
H	-5.678677	-1.136766	-2.028462
H	0.919019	2.956348	1.028503
H	1.052847	2.987672	-0.734278
H	4.534686	-2.243776	0.937876
H	5.753471	-1.009874	0.679629
H	3.289627	4.103707	-0.544698
H	2.023107	5.025988	0.261070
H	3.152950	4.073490	1.220796
H	5.371403	-1.070360	-1.778253
H	5.807152	-2.657839	-1.149712
H	4.136023	-2.318372	-1.582069

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	1.331507
O1	C8	1.444662
O2	C7	1.346472
O2	C16	1.420887
O3	C9	1.351494
O3	C17	1.420544
O4	C15	1.213377
N5	C6	1.400628
N5	H24	1.010413
N5	C15	1.355104
C6	C11	1.387069
C6	C10	1.397906
C7	C9	1.407927
C7	C10	1.386499
C8	H20	1.092564
C8	C13	1.515556
C8	C14	1.513562
C9	C12	1.383232
C10	H21	1.076906
C11	H22	1.083220
C11	C12	1.390601
C12	H23	1.081537
C13	H27	1.089970
C13	H26	1.090584
C13	H25	1.091315
C14	H29	1.090127
C14	H30	1.090506
C14	H28	1.091336
C16	H31	1.095399
C16	H32	1.095433
C16	C18	1.508760
C17	H34	1.090439
C17	H33	1.094924
C17	C19	1.514449
C18	H37	1.090223
C18	H36	1.090006
C18	H35	1.090278
C19	H38	1.090503
C19	H40	1.090032
C19	H39	1.090963

Solvation input


CPCM Dielectric	-0.02857811Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-901.92094034	Eh
Nuclear Repulsion	1448.83124129	Eh
Electronic Energy	-2350.75218163	Eh
One Electron Energy	-4106.12752187	Eh
Two Electron Energy	1755.37534024	Eh
Potential Energy	-1799.85578421	Eh
Kinetic Energy	897.93484387	Eh
Virial Ratio	2.00443918
Dispersion correction	-0.015061731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38743	2.71057	-0.67686
y	2.48967	-3.84700	-1.35734
z	-1.62786	1.47405	-0.15381
μ [Debye]			3.87502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.92094034	Eh
Final Single Point Energy	-901.93600207
CPCM Dielectric	-0.02857811	Eh
Nuclear Repulsion	1448.83124129	Eh
Dispersion correction	-0.015061731	Eh

Report data

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