Fenoxycarb_CONF50_gas

Title:	Fenoxycarb_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351443
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_CONF50_gas
O	-2.686435	-2.204209	-0.684956
O	2.034992	0.307938	0.630819
O	-1.972276	2.054779	0.065426
O	-3.674477	1.180412	1.260021
N	-3.364048	0.652631	-0.927105
C	-3.900021	-1.669641	-0.190333
C	-4.328262	-0.418752	-0.950341
C	-1.522567	-1.609159	-0.313318
C	0.907135	-0.389517	0.295203
C	-0.569348	-1.395657	-1.304178
C	-1.231169	-1.239563	0.995061
C	0.637504	-0.785784	-1.007931
C	-0.020613	-0.633694	1.293771
C	3.250964	-0.084834	0.157704
C	-3.052964	1.288893	0.230443
C	3.595780	-1.420740	-0.010557
C	4.174021	0.917526	-0.109929
C	-1.487946	2.742551	1.216016
C	4.869264	-1.741912	-0.455252
C	5.445054	0.580539	-0.546415
C	5.798487	-0.748694	-0.726960
C	-0.193501	3.421329	0.834666
H	-4.653018	-2.446657	-0.331331
H	-3.851625	-1.458133	0.879842
H	-4.509726	-0.668127	-1.996050
H	-5.277525	-0.072647	-0.536536
H	-0.787399	-1.699363	-2.320248
H	-1.936659	-1.413973	1.795817
H	1.357163	-0.607262	-1.796834
H	0.200797	-0.339169	2.311441
H	-2.683967	0.691650	-1.666918
H	2.881524	-2.204477	0.206585
H	3.890225	1.952550	0.029871
H	-1.326366	2.036473	2.033547
H	-2.228749	3.471449	1.554407
H	5.135873	-2.782656	-0.584048
H	6.160411	1.365613	-0.753374
H	6.789609	-1.008399	-1.073158
H	0.563650	2.696751	0.536773
H	-0.337239	4.129452	0.018514
H	0.192394	3.973844	1.691285

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	1.358966
O1	C6	1.415347
O2	C14	1.362606
O2	C9	1.367897
O3	C15	1.334803
O3	C18	1.425294
O4	C15	1.207509
N5	C7	1.441565
N5	C15	1.357026
N5	H31	1.005662
C6	C7	1.525033
C6	H24	1.091949
C6	H23	1.091164
C7	H26	1.091844
C7	H25	1.090241
C8	C11	1.390457
C8	C10	1.391407
C9	C13	1.384730
C9	C12	1.388484
C10	H27	1.082673
C10	C12	1.384268
C11	H28	1.081363
C11	C13	1.386272
C12	H29	1.082657
C13	H30	1.082321
C14	C17	1.388664
C14	C16	1.389912
C16	C19	1.386603
C16	H32	1.082384
C17	C20	1.385498
C17	H33	1.082293
C18	H34	1.092251
C18	H35	1.092973
C18	C22	1.510548
C19	H36	1.082043
C19	C21	1.386998
C20	H37	1.082085
C20	C21	1.387217
C21	H38	1.081491
C22	H40	1.090047
C22	H39	1.089510
C22	H41	1.089947

Total SCF energy

	Value	Units
Total Energy	-1015.00012274	Eh
Nuclear Repulsion	1812.96527613	Eh
Electronic Energy	-2827.96539887	Eh
One Electron Energy	-4983.47178535	Eh
Two Electron Energy	2155.50638648	Eh
Potential Energy	-2025.69766902	Eh
Kinetic Energy	1010.69754628	Eh
Virial Ratio	2.00425704
Dispersion correction	-0.021746363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52344	0.83184	0.30840
y	5.41510	-5.47340	-0.05831
z	-0.00086	-0.67818	-0.67904
μ [Debye]			1.90144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00012274	Eh
Final Single Point Energy	-1015.0218691
Nuclear Repulsion	1812.96527613	Eh
Dispersion correction	-0.021746363	Eh

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