diethofencarb_CONF16_water

Title:	diethofencarb_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397116
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_water
O	-3.765219	-0.781962	-0.276339
O	2.394122	1.735729	0.235611
O	3.899454	-0.343213	0.383586
O	-2.461807	1.054712	-0.161901
N	-1.595710	-1.061087	-0.078021
C	-0.215822	-0.841398	0.030072
C	1.748980	0.550586	0.184264
C	-4.975055	0.009598	-0.335538
C	2.573106	-0.587713	0.249549
C	0.372102	0.425393	0.078351
C	0.597469	-1.963564	0.090279
C	1.977166	-1.835044	0.199955
C	-5.402207	0.416233	1.060122
C	-6.010237	-0.850489	-1.026945
C	-2.595977	-0.153831	-0.169228
C	1.629886	2.935882	0.198113
C	4.823623	-1.420825	0.283176
C	2.582371	4.101958	0.290610
C	5.029336	-1.894826	-1.139896
H	-4.784508	0.898462	-0.940791
H	-0.240476	1.309559	0.032867
H	0.162686	-2.954564	0.051160
H	2.569272	-2.738685	0.245040
H	-1.870850	-2.033457	-0.098210
H	-5.609377	-0.458670	1.677954
H	-6.315767	1.008058	1.000710
H	-4.649214	1.024588	1.560365
H	-6.231191	-1.752711	-0.454832
H	-6.935959	-0.284771	-1.129334
H	-5.687344	-1.141112	-2.026679
H	0.920087	2.956841	1.031308
H	1.053494	2.987051	-0.731237
H	4.530570	-2.247198	0.937809
H	5.757291	-1.020801	0.678144
H	3.283832	4.114923	-0.543425
H	2.012683	5.030200	0.261595
H	3.147536	4.085984	1.222302
H	5.367851	-1.079717	-1.779710
H	5.798564	-2.667662	-1.150151
H	4.127632	-2.322783	-1.577271

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	1.331596
O1	C8	1.446988
O2	C7	1.350336
O2	C16	1.423317
O3	C9	1.355340
O3	C17	1.423172
O4	C15	1.215990
N5	C6	1.401441
N5	H24	1.010749
N5	C15	1.353501
C6	C11	1.387200
C6	C10	1.397407
C7	C9	1.406830
C7	C10	1.386609
C8	H20	1.092117
C8	C13	1.515149
C8	C14	1.513075
C9	C12	1.383271
C10	H21	1.076601
C11	H22	1.082889
C11	C12	1.390004
C12	H23	1.081291
C13	H27	1.089650
C13	H26	1.090128
C13	H25	1.090913
C14	H29	1.089716
C14	H30	1.090041
C14	H28	1.090935
C16	H31	1.094746
C16	H32	1.094777
C16	C18	1.508482
C17	H34	1.089842
C17	H33	1.094220
C17	C19	1.513978
C18	H37	1.089824
C18	H36	1.089504
C18	H35	1.089876
C19	H38	1.090118
C19	H40	1.089731
C19	H39	1.090455

Solvation input


CPCM Dielectric	-0.03545315Eh
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	-901.91387118	Eh
Nuclear Repulsion	1448.34573358	Eh
Electronic Energy	-2350.25960475	Eh
One Electron Energy	-4105.34549160	Eh
Two Electron Energy	1755.08588685	Eh
Potential Energy	-1799.84131766	Eh
Kinetic Energy	897.92744648	Eh
Virial Ratio	2.00443958
Dispersion correction	-0.015051693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43298	2.68632	-0.74666
y	2.47535	-3.99239	-1.51703
z	-1.62086	1.45992	-0.16094
μ [Debye]			4.31717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91387118	Eh
Final Single Point Energy	-901.92892287
CPCM Dielectric	-0.03545315	Eh
Nuclear Repulsion	1448.34573358	Eh
Dispersion correction	-0.015051693	Eh

Report data

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