Fenoxycarb_CONF219_gas

Title:	Fenoxycarb_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351468
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_CONF219_gas
O	-2.078014	-0.794614	-0.635567
O	3.049346	-2.515681	0.366306
O	-4.066133	3.337293	-0.433760
O	-4.716720	2.073459	1.321641
N	-4.210349	1.145575	-0.689014
C	-3.065948	-0.774619	0.369778
C	-4.334376	-0.217095	-0.243987
C	-0.833361	-1.209815	-0.321657
C	1.789344	-2.039964	0.125986
C	0.094976	-1.222189	-1.363359
C	-0.434280	-1.620559	0.944297
C	1.392668	-1.637365	-1.145371
C	0.877930	-2.024713	1.163329
C	4.132134	-1.752067	0.053947
C	-4.354920	2.180205	0.174556
C	5.322117	-2.431450	-0.178374
C	4.096885	-0.363483	-0.000265
C	-4.170719	4.527829	0.344819
C	6.474709	-1.719321	-0.463638
C	5.259465	0.334915	-0.293601
C	6.450940	-0.333160	-0.528004
C	-2.945120	4.768023	1.201023
H	-3.256284	-1.785728	0.752120
H	-2.759940	-0.148083	1.215561
H	-4.636303	-0.832955	-1.092873
H	-5.133565	-0.276851	0.493927
H	-0.217036	-0.911217	-2.351849
H	-1.121881	-1.629821	1.778450
H	2.097676	-1.651944	-1.966797
H	1.186799	-2.340457	2.151135
H	-3.761009	1.321215	-1.571323
H	5.334319	-3.512467	-0.130627
H	3.176873	0.173669	0.189221
H	-5.072395	4.502637	0.959083
H	-4.286162	5.325976	-0.388505
H	7.397624	-2.255067	-0.643027
H	5.227717	1.415906	-0.333792
H	7.352155	0.219422	-0.756258
H	-2.846191	4.013211	1.979415
H	-2.036099	4.772470	0.599256
H	-3.025336	5.740112	1.688791

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	1.349108
O1	C6	1.409657
O2	C14	1.361288
O2	C9	1.368088
O3	C18	1.426359
O3	C15	1.338768
O4	C15	1.207517
N5	H31	1.005597
N5	C7	1.438854
N5	C15	1.355401
C6	H24	1.096146
C6	H23	1.097613
C6	C7	1.515404
C7	H25	1.091353
C7	H26	1.089399
C8	C11	1.389466
C8	C10	1.395387
C9	C12	1.391325
C9	C13	1.380938
C10	C12	1.379817
C10	H27	1.082205
C11	C13	1.390399
C11	H28	1.081061
C12	H29	1.082585
C13	H30	1.082061
C14	C16	1.389818
C14	C17	1.390089
C16	H32	1.082140
C16	C19	1.384547
C17	C20	1.387587
C17	H33	1.082063
C18	H35	1.090014
C18	C22	1.514223
C18	H34	1.091318
C19	H36	1.082117
C19	C21	1.387858
C20	H37	1.082204
C20	C21	1.385959
C21	H38	1.081497
C22	H40	1.090166
C22	H39	1.088771
C22	H41	1.090555

Total SCF energy

	Value	Units
Total Energy	-1015.00586531	Eh
Nuclear Repulsion	1657.58292154	Eh
Electronic Energy	-2672.58878685	Eh
One Electron Energy	-4672.54690672	Eh
Two Electron Energy	1999.95811987	Eh
Potential Energy	-2025.69638329	Eh
Kinetic Energy	1010.69051798	Eh
Virial Ratio	2.00426970
Dispersion correction	-0.015995826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.05342	5.99418	-0.05924
y	11.69938	-11.36123	0.33816
z	2.36419	-2.91057	-0.54638
μ [Debye]			1.64018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00586531	Eh
Final Single Point Energy	-1015.02186113
Nuclear Repulsion	1657.58292154	Eh
Dispersion correction	-0.015995826	Eh

Report data

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