Fenoxycarb_CONF149_gas

Title:	Fenoxycarb_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351488
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_CONF149_gas
O	-1.752403	-0.291094	0.825629
O	3.277000	-0.948042	-1.309306
O	-4.422511	3.237519	-0.018238
O	-5.554297	1.283181	0.038468
N	-3.452156	1.415394	-0.808070
C	-2.924515	-0.778933	0.211370
C	-3.307654	0.002980	-1.039083
C	-0.548276	-0.507988	0.255959
C	2.034700	-0.824581	-0.750053
C	0.524325	0.188853	0.815499
C	-0.308342	-1.368304	-0.809897
C	1.802601	0.036404	0.317281
C	0.981809	-1.526743	-1.303125
C	4.318009	-1.389349	-0.551034
C	-4.565366	1.923277	-0.227691
C	5.591875	-1.067316	-1.005266
C	4.157322	-2.152014	0.599417
C	-5.507378	3.921708	0.605398
C	6.702124	-1.508552	-0.306114
C	5.280952	-2.580892	1.292188
C	6.554983	-2.263489	0.849359
C	-5.518850	3.741836	2.109371
H	-2.848614	-1.848116	-0.020705
H	-3.709933	-0.669452	0.958685
H	-2.566840	-0.129316	-1.828930
H	-4.247312	-0.399975	-1.419779
H	0.339536	0.859185	1.644703
H	-1.104925	-1.937084	-1.269135
H	2.621853	0.591757	0.756177
H	1.163611	-2.197641	-2.132385
H	-2.637085	2.000455	-0.871007
H	5.700650	-0.475985	-1.905030
H	3.170249	-2.416472	0.955144
H	-6.457419	3.605079	0.170774
H	-5.353644	4.969708	0.347972
H	7.690504	-1.254540	-0.666157
H	5.151476	-3.175111	2.187262
H	7.424460	-2.601539	1.396257
H	-4.567705	4.039846	2.551482
H	-6.298436	4.367948	2.545380
H	-5.726672	2.710194	2.387842

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	1.349625
O1	C6	1.410371
O2	C9	1.367960
O2	C14	1.361407
O3	C15	1.338473
O3	C18	1.426174
O4	C15	1.207704
N5	C15	1.354260
N5	C7	1.438458
N5	H31	1.005285
C6	H23	1.096710
C6	H24	1.089655
C6	C7	1.523751
C7	H25	1.090947
C7	H26	1.090990
C8	C11	1.390597
C8	C10	1.396118
C9	C12	1.390815
C9	C13	1.381123
C10	C12	1.380381
C10	H27	1.082160
C11	C13	1.390276
C11	H28	1.081182
C12	H29	1.082691
C13	H30	1.082048
C14	C17	1.389610
C14	C16	1.390240
C16	H32	1.082164
C16	C19	1.384253
C17	C20	1.387953
C17	H33	1.082032
C18	C22	1.514734
C18	H35	1.090049
C18	H34	1.091664
C19	C21	1.388056
C19	H36	1.082150
C20	C21	1.385640
C20	H37	1.082136
C21	H38	1.081372
C22	H39	1.090389
C22	H40	1.090814
C22	H41	1.088587

Total SCF energy

	Value	Units
Total Energy	-1015.00291866	Eh
Nuclear Repulsion	1662.52129618	Eh
Electronic Energy	-2677.52421484	Eh
One Electron Energy	-4682.32403588	Eh
Two Electron Energy	2004.79982105	Eh
Potential Energy	-2025.69233110	Eh
Kinetic Energy	1010.68941244	Eh
Virial Ratio	2.00426789
Dispersion correction	-0.016765482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89760	11.13639	0.23879
y	5.45420	-5.24712	0.20708
z	5.42673	-5.41057	0.01616
μ [Debye]			0.80445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00291866	Eh
Final Single Point Energy	-1015.01968414
Nuclear Repulsion	1662.52129618	Eh
Dispersion correction	-0.016765482	Eh

Report data

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