Fenoxycarb_CONF16_gas

Title:	Fenoxycarb_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351484
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_CONF16_gas
O	-3.223566	-1.930190	-0.076513
O	2.221568	-1.932753	0.742751
O	-0.773251	1.914394	-0.474480
O	-2.666908	2.107842	0.740559
N	-2.575955	0.795204	-1.106009
C	-4.026999	-0.792857	0.164455
C	-3.898526	0.245386	-0.942167
C	-1.893292	-1.876368	0.176320
C	0.864445	-1.905063	0.553486
C	-1.319990	-1.154792	1.220900
C	-1.073639	-2.633140	-0.655473
C	0.053684	-1.164394	1.398372
C	0.298905	-2.646730	-0.469963
C	2.968683	-0.887133	0.296867
C	-2.054070	1.648625	-0.194034
C	4.307696	-0.886995	0.675193
C	2.468936	0.134436	-0.502060
C	-0.094423	2.829977	0.385890
C	5.141962	0.132229	0.252624
C	3.321873	1.149150	-0.917504
C	4.655991	1.159034	-0.546412
C	-0.382909	4.271847	0.026150
H	-5.055886	-1.155726	0.187287
H	-3.829637	-0.338218	1.137445
H	-4.187272	-0.201380	-1.894263
H	-4.607155	1.051158	-0.740536
H	-1.923422	-0.569357	1.900904
H	-1.521708	-3.209035	-1.454873
H	0.495271	-0.593540	2.205269
H	0.932202	-3.231759	-1.124047
H	-1.950348	0.363265	-1.763955
H	4.682344	-1.688452	1.298360
H	1.429508	0.151861	-0.801111
H	0.962767	2.601088	0.254251
H	-0.350690	2.631715	1.427654
H	6.181282	0.124815	0.553939
H	2.928420	1.939059	-1.544895
H	5.310728	1.954568	-0.874911
H	0.229586	4.930879	0.642442
H	-0.142821	4.475555	-1.017481
H	-1.426403	4.527991	0.201203

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	1.355157
O1	C6	1.413187
O2	C14	1.360263
O2	C9	1.370537
O3	C15	1.337827
O3	C18	1.428053
O4	C15	1.208269
N5	C7	1.441644
N5	C15	1.353658
N5	H31	1.005410
C6	C7	1.522848
C6	H24	1.091951
C6	H23	1.091240
C7	H26	1.091824
C7	H25	1.090624
C8	C10	1.393016
C8	C11	1.391551
C9	C13	1.384685
C9	C12	1.385553
C10	H27	1.081328
C10	C12	1.385124
C11	H28	1.082341
C11	C13	1.385090
C12	H29	1.082569
C13	H30	1.082197
C14	C16	1.391433
C14	C17	1.389833
C16	C19	1.383250
C16	H32	1.082142
C17	C20	1.389151
C17	H33	1.081733
C18	H34	1.089665
C18	C22	1.513812
C18	H35	1.090987
C19	C21	1.388868
C19	H36	1.082142
C20	C21	1.384802
C20	H37	1.082765
C21	H38	1.081419
C22	H40	1.090094
C22	H41	1.088638
C22	H39	1.090545

Total SCF energy

	Value	Units
Total Energy	-1015.00153303	Eh
Nuclear Repulsion	1829.57773393	Eh
Electronic Energy	-2844.57926697	Eh
One Electron Energy	-5016.49449942	Eh
Two Electron Energy	2171.91523246	Eh
Potential Energy	-2025.69951089	Eh
Kinetic Energy	1010.69797786	Eh
Virial Ratio	2.00425800
Dispersion correction	-0.021938906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99636	1.86748	-0.12888
y	12.97879	-12.67658	0.30220
z	-1.85213	1.21013	-0.64200
μ [Debye]			1.83309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00153303	Eh
Final Single Point Energy	-1015.02347194
Nuclear Repulsion	1829.57773393	Eh
Dispersion correction	-0.021938906	Eh

Report data

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