Fenoxycarb_CONF232_water

Title:	Fenoxycarb_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351233
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF232_water
O	-2.603350	-1.830552	0.234839
O	2.841258	-2.626500	0.582280
O	-3.744085	3.684374	-0.025671
O	-1.817232	2.524092	0.111116
N	-3.717756	1.576220	-0.698012
C	-3.225864	-0.568968	0.403913
C	-3.163076	0.257110	-0.878344
C	-1.250809	-1.928946	0.310180
C	1.496936	-2.356712	0.458336
C	-0.713936	-3.185015	0.033855
C	-0.395863	-0.886672	0.657758
C	0.652448	-3.396478	0.099183
C	0.972289	-1.105974	0.739141
C	3.754952	-1.779058	0.012475
C	-3.001351	2.585166	-0.175272
C	4.979428	-1.656491	0.656774
C	3.511126	-1.100597	-1.176070
C	-3.107734	4.835577	0.547958
C	5.965930	-0.852535	0.104788
C	4.504502	-0.291453	-1.710028
C	5.732749	-0.160755	-1.076277
C	-4.145177	5.923694	0.655346
H	-4.265091	-0.785647	0.652121
H	-2.802268	-0.020280	1.249829
H	-2.138366	0.339277	-1.241818
H	-3.733968	-0.242413	-1.659689
H	-1.371878	-3.999824	-0.241017
H	-0.761696	0.107362	0.871087
H	1.058532	-4.375283	-0.122288
H	1.619329	-0.285927	1.024154
H	-4.705548	1.709216	-0.849249
H	5.157047	-2.190475	1.581811
H	2.562716	-1.198267	-1.688718
H	-2.276272	5.155711	-0.083158
H	-2.709021	4.586233	1.533380
H	6.918616	-0.761013	0.609922
H	4.311948	0.237376	-2.634408
H	6.500885	0.472265	-1.499759
H	-3.689552	6.805977	1.103919
H	-4.533169	6.209968	-0.322368
H	-4.980517	5.622418	1.287744

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	1.358206
O1	C6	1.416935
O2	C9	1.376717
O2	C14	1.370282
O3	C18	1.435013
O3	C15	1.335025
O4	C15	1.219789
N5	C7	1.442304
N5	H31	1.008114
N5	C15	1.343304
C6	H24	1.093648
C6	H23	1.090206
C6	C7	1.526607
C7	H25	1.090365
C7	H26	1.089009
C8	C10	1.393663
C8	C11	1.392149
C9	C13	1.385082
C9	C12	1.386818
C10	C12	1.384193
C10	H27	1.082754
C11	H28	1.080484
C11	C13	1.388004
C12	H29	1.082595
C13	H30	1.082760
C14	C17	1.390108
C14	C16	1.389059
C16	H32	1.082765
C16	C19	1.387163
C17	C20	1.388028
C17	H33	1.082510
C18	H35	1.091880
C18	C22	1.507255
C18	H34	1.091844
C19	H36	1.082196
C19	C21	1.388469
C20	C21	1.388277
C20	H37	1.082227
C21	H38	1.081704
C22	H39	1.089603
C22	H41	1.090178
C22	H40	1.090145

Solvation input


CPCM Dielectric	-0.03608772Eh
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	-1015.01925743	Eh
Nuclear Repulsion	1672.57034091	Eh
Electronic Energy	-2687.58959833	Eh
One Electron Energy	-4703.83625747	Eh
Two Electron Energy	2016.24665914	Eh
Potential Energy	-2025.63034873	Eh
Kinetic Energy	1010.61109131	Eh
Virial Ratio	2.00436188
Dispersion correction	-0.016573079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55341	7.67014	-1.88327
y	16.37335	-15.15226	1.22109
z	-0.40391	-0.05859	-0.46250
μ [Debye]			5.82492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01925743	Eh
Final Single Point Energy	-1015.03583051
CPCM Dielectric	-0.03608772	Eh
Nuclear Repulsion	1672.57034091	Eh
Dispersion correction	-0.016573079	Eh

Report data

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