Fenoxycarb_CONF10_water

Title:	Fenoxycarb_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351284
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_CONF10_water
O	-3.233790	-1.365521	0.787801
O	2.191691	-1.997356	0.057860
O	-1.755257	2.395061	0.162584
O	-1.093248	0.937638	-1.421192
N	-3.259924	1.034687	-0.720590
C	-4.114585	-1.252287	-0.319039
C	-3.704275	-0.192828	-1.336822
C	-1.907669	-1.564027	0.564435
C	0.835755	-1.831849	0.237035
C	-1.030104	-0.985995	1.479676
C	-1.402888	-2.304698	-0.496555
C	0.336416	-1.125626	1.324284
C	-0.028931	-2.423787	-0.665687
C	2.986390	-0.882417	-0.006501
C	-1.965119	1.406399	-0.709572
C	4.312075	-1.035950	0.379788
C	2.523528	0.344886	-0.466908
C	-0.409597	2.871848	0.313416
C	5.174536	0.048110	0.307382
C	3.395354	1.423669	-0.519698
C	4.721483	1.284702	-0.133957
C	-0.441522	4.030826	1.276747
H	-4.249547	-2.208488	-0.834646
H	-5.074543	-0.988850	0.125134
H	-2.919544	-0.552763	-1.997088
H	-4.573702	-0.006064	-1.970051
H	-1.422957	-0.419713	2.314706
H	-2.061355	-2.779435	-1.212355
H	1.007175	-0.670600	2.042514
H	0.362709	-2.982976	-1.505772
H	-3.866297	1.448228	-0.026830
H	4.663595	-1.996800	0.734009
H	1.497576	0.470134	-0.785956
H	-0.008923	3.184223	-0.652621
H	0.221596	2.067421	0.698954
H	6.206492	-0.076046	0.608672
H	3.025348	2.378635	-0.870592
H	5.395696	2.129376	-0.178733
H	0.574180	4.397018	1.424429
H	-1.040642	4.857228	0.894016
H	-0.833618	3.737154	2.250624

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	1.359373
O1	C6	1.419055
O2	C9	1.377701
O2	C14	1.370685
O3	C18	1.435575
O3	C15	1.334972
O4	C15	1.219139
N5	C7	1.443601
N5	H31	1.009954
N5	C15	1.347149
C6	C7	1.525349
C6	H24	1.090050
C6	H23	1.094708
C7	H26	1.091679
C7	H25	1.086880
C8	C10	1.393523
C8	C11	1.388919
C9	C13	1.383105
C9	C12	1.389317
C10	H27	1.082721
C10	C12	1.382397
C11	H28	1.082277
C11	C13	1.389441
C12	H29	1.082968
C13	H30	1.082505
C14	C16	1.389328
C14	C17	1.390140
C16	C19	1.387180
C16	H32	1.082715
C17	H33	1.081691
C17	C20	1.388035
C18	H35	1.092770
C18	H34	1.091488
C18	C22	1.507400
C19	C21	1.388955
C19	H36	1.082185
C20	H37	1.082585
C20	C21	1.388066
C21	H38	1.081685
C22	H41	1.090146
C22	H40	1.090123
C22	H39	1.089751

Solvation input


CPCM Dielectric	-0.03954452Eh
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	-1015.01743763	Eh
Nuclear Repulsion	1835.37822882	Eh
Electronic Energy	-2850.39566645	Eh
One Electron Energy	-5030.09845726	Eh
Two Electron Energy	2179.70279081	Eh
Potential Energy	-2025.64097628	Eh
Kinetic Energy	1010.62353865	Eh
Virial Ratio	2.00434771
Dispersion correction	-0.022029577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00711	1.38590	-1.62121
y	11.26361	-10.34617	0.91744
z	1.03535	-0.70756	0.32779
μ [Debye]			4.80760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01743763	Eh
Final Single Point Energy	-1015.0394672
CPCM Dielectric	-0.03954452	Eh
Nuclear Repulsion	1835.37822882	Eh
Dispersion correction	-0.022029577	Eh

Report data

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