Fenoxycarb_CONF143_gas

Title:	Fenoxycarb_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351489
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_CONF143_gas
O	-2.689773	-1.881756	-0.858709
O	2.439203	-1.442579	1.097580
O	-1.849211	2.562506	0.008929
O	-3.610361	1.708278	1.136868
N	-3.118453	1.043557	-0.974219
C	-3.829836	-1.252882	-0.315861
C	-4.151111	0.042457	-1.045386
C	-1.459333	-1.701972	-0.327732
C	1.170944	-1.509750	0.587141
C	-1.166465	-0.979596	0.823695
C	-0.417577	-2.331200	-1.011287
C	0.146403	-0.881057	1.268023
C	0.883851	-2.242715	-0.558353
C	3.457723	-0.986947	0.319381
C	-2.917355	1.771379	0.147779
C	4.736978	-1.406457	0.665616
C	3.272599	-0.117865	-0.749867
C	-1.521712	3.415903	1.103655
C	5.827401	-0.957246	-0.059753
C	4.375306	0.317629	-1.470669
C	5.654422	-0.097474	-1.135326
C	-2.362899	4.674360	1.121801
H	-4.659909	-1.948219	-0.460477
H	-3.744742	-1.082325	0.759004
H	-4.328506	-0.172124	-2.099997
H	-5.081404	0.446928	-0.642615
H	-1.932774	-0.476092	1.395590
H	-0.644075	-2.904873	-1.900542
H	0.368197	-0.313336	2.162214
H	1.676060	-2.747661	-1.096507
H	-2.416139	1.070721	-1.692610
H	4.865523	-2.081195	1.501810
H	2.281329	0.221817	-1.019674
H	-0.469686	3.659008	0.957909
H	-1.613961	2.876080	2.047529
H	6.820242	-1.288329	0.215318
H	4.226532	0.994515	-2.301796
H	6.508002	0.246504	-1.703205
H	-2.019990	5.331917	1.921251
H	-2.278520	5.220607	0.182558
H	-3.412310	4.450004	1.303638

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	C6	1.410642
O1	C8	1.352125
O2	C14	1.360359
O2	C9	1.368773
O3	C18	1.426172
O3	C15	1.336448
O4	C15	1.209354
N5	H31	1.005022
N5	C7	1.440017
N5	C15	1.352422
C6	H23	1.092442
C6	H24	1.091634
C6	C7	1.520963
C7	H26	1.091451
C7	H25	1.090742
C8	C10	1.390461
C8	C11	1.395862
C9	C13	1.389898
C9	C12	1.381499
C10	C12	1.389518
C10	H27	1.080652
C11	C13	1.380831
C11	H28	1.082209
C12	H29	1.082163
C13	H30	1.082670
C14	C16	1.390094
C14	C17	1.390275
C16	C19	1.384548
C16	H32	1.082135
C17	H33	1.082033
C17	C20	1.387506
C18	C22	1.513816
C18	H35	1.091246
C18	H34	1.089541
C19	C21	1.387799
C19	H36	1.082134
C20	C21	1.385967
C20	H37	1.082165
C21	H38	1.081391
C22	H39	1.090453
C22	H41	1.088423
C22	H40	1.089809

Total SCF energy

	Value	Units
Total Energy	-1015.00246252	Eh
Nuclear Repulsion	1750.09826945	Eh
Electronic Energy	-2765.10073198	Eh
One Electron Energy	-4857.65377547	Eh
Two Electron Energy	2092.55304349	Eh
Potential Energy	-2025.69774807	Eh
Kinetic Energy	1010.69528555	Eh
Virial Ratio	2.00426160
Dispersion correction	-0.018698077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57083	5.44918	-0.12166
y	11.38315	-10.97793	0.40522
z	-0.44897	-0.32835	-0.77732
μ [Debye]			2.24950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00246252	Eh
Final Single Point Energy	-1015.0211606
Nuclear Repulsion	1750.09826945	Eh
Dispersion correction	-0.018698077	Eh

Report data

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