diethofencarb_CONF45_octanol

Title:	diethofencarb_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397123
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_CONF45_octanol
O	-3.834043	0.004855	-0.209938
O	2.814872	1.890306	-0.079055
O	3.840719	-0.426919	0.379405
O	-2.631998	-1.868235	0.154709
N	-1.657493	0.190313	-0.067280
C	-0.290746	-0.084287	0.060335
C	1.935869	0.878737	0.033547
C	-5.090864	-0.703097	-0.178493
C	2.494256	-0.393185	0.273203
C	0.564703	1.018595	-0.068456
C	0.255406	-1.334086	0.297934
C	1.640691	-1.471006	0.401113
C	-6.060746	0.140050	-0.977973
C	-5.545077	-0.904484	1.253543
C	-2.702147	-0.670735	-0.022316
C	2.322161	3.206744	-0.286386
C	4.503310	-1.681282	0.460496
C	3.500726	4.145078	-0.349884
C	4.562300	-2.408359	-0.866394
H	-4.966363	-1.672082	-0.667775
H	0.131022	1.993501	-0.253261
H	-0.356289	-2.214195	0.405799
H	2.029918	-2.462843	0.587370
H	-1.891610	1.158898	-0.232457
H	-6.205211	1.123181	-0.526191
H	-7.031395	-0.354537	-1.015908
H	-5.720005	0.277761	-2.004896
H	-6.504302	-1.423492	1.263170
H	-4.841836	-1.507758	1.827720
H	-5.678895	0.051428	1.763354
H	1.651564	3.492550	0.531390
H	1.747837	3.254229	-1.218109
H	4.056385	-2.308749	1.238159
H	5.512847	-1.439904	0.794248
H	3.141266	5.162505	-0.505587
H	4.075077	4.132748	0.576980
H	4.167795	3.897107	-1.176159
H	5.053489	-1.798533	-1.625561
H	5.143475	-3.323962	-0.747706
H	3.577960	-2.690744	-1.239953

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	1.331470
O1	C8	1.442839
O2	C16	1.420830
O2	C7	1.344841
O3	C9	1.351066
O3	C17	1.420925
O4	C15	1.212545
N5	C6	1.399889
N5	H24	1.010075
N5	C15	1.354521
C6	C10	1.401688
C6	C11	1.384461
C7	C9	1.409616
C7	C10	1.382050
C8	H20	1.092625
C8	C14	1.515781
C8	C13	1.513518
C9	C12	1.380809
C10	H21	1.082901
C11	C12	1.395854
C11	H22	1.077217
C12	H23	1.081633
C13	H27	1.090706
C13	H25	1.091569
C13	H26	1.090053
C14	H29	1.090031
C14	H28	1.090676
C14	H30	1.091596
C16	H31	1.095510
C16	C18	1.507819
C16	H32	1.095541
C17	H34	1.090330
C17	H33	1.094631
C17	C19	1.514186
C18	H37	1.090505
C18	H35	1.090235
C18	H36	1.090462
C19	H38	1.090637
C19	H40	1.090052
C19	H39	1.090954

Solvation input


CPCM Dielectric	-0.03041033Eh
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	-901.92060540	Eh
Nuclear Repulsion	1437.88987788	Eh
Electronic Energy	-2339.81048328	Eh
One Electron Energy	-4083.97170420	Eh
Two Electron Energy	1744.16122092	Eh
Potential Energy	-1799.86529294	Eh
Kinetic Energy	897.94468754	Eh
Virial Ratio	2.00442780
Dispersion correction	-0.014917256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88075	2.28485	-0.59591
y	3.39400	-2.11009	1.28391
z	-2.16585	1.83089	-0.33496
μ [Debye]			3.69719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.9206054	Eh
Final Single Point Energy	-901.93552265
CPCM Dielectric	-0.03041033	Eh
Nuclear Repulsion	1437.88987788	Eh
Dispersion correction	-0.014917256	Eh

Report data

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