Fenoxycarb_CONF138_gas

Title:	Fenoxycarb_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351491
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_CONF138_gas
O	-2.661159	-1.882649	-0.855159
O	2.432548	-1.400354	1.183017
O	-1.866718	2.587316	-0.099372
O	-3.633607	1.754465	1.035984
N	-3.115812	1.031256	-1.049778
C	-3.813485	-1.253626	-0.338815
C	-4.140395	0.020911	-1.101851
C	-1.440680	-1.693087	-0.305007
C	1.173264	-1.480782	0.652225
C	-1.166166	-0.936309	0.828701
C	-0.389011	-2.347177	-0.948884
C	0.138682	-0.828440	1.294552
C	0.904163	-2.248535	-0.474897
C	3.468717	-0.990584	0.402503
C	-2.930571	1.792839	0.052678
C	3.311374	-0.156209	-0.698255
C	4.736173	-1.420161	0.778233
C	-1.555471	3.474603	0.973039
C	4.429606	0.233534	-1.421250
C	5.842683	-1.016377	0.050346
C	5.697194	-0.192349	-1.056693
C	-2.414258	4.720966	0.956801
H	-4.635025	-1.960842	-0.475105
H	-3.740747	-1.056669	0.732498
H	-4.311352	-0.220325	-2.151919
H	-5.075676	0.428132	-0.713428
H	-1.941097	-0.412822	1.370292
H	-0.600909	-2.948391	-1.823409
H	0.345252	-0.233596	2.174565
H	1.703872	-2.773228	-0.982190
H	-2.404607	1.039337	-1.760024
H	2.329486	0.191697	-0.990929
H	4.843711	-2.066757	1.639199
H	-0.506624	3.728979	0.822874
H	-1.641777	2.958249	1.930730
H	4.302381	0.882948	-2.277498
H	6.826072	-1.355071	0.349031
H	6.562775	0.115359	-1.627105
H	-2.344213	5.237121	-0.000711
H	-3.459198	4.488925	1.154322
H	-2.073839	5.409457	1.730999

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	1.410722
O1	C8	1.352098
O2	C14	1.360426
O2	C9	1.368943
O3	C18	1.426260
O3	C15	1.336449
O4	C15	1.209389
N5	H31	1.005150
N5	C7	1.439889
N5	C15	1.352676
C6	H23	1.092546
C6	H24	1.091693
C6	C7	1.521032
C7	H26	1.091536
C7	H25	1.090901
C8	C10	1.390455
C8	C11	1.395858
C9	C13	1.390059
C9	C12	1.381483
C10	C12	1.389705
C10	H27	1.080684
C11	C13	1.380831
C11	H28	1.082198
C12	H29	1.082097
C13	H30	1.082674
C14	C16	1.390182
C14	C17	1.390019
C16	H32	1.082035
C16	C19	1.387467
C17	H33	1.082087
C17	C20	1.384639
C18	H35	1.091440
C18	C22	1.513671
C18	H34	1.089650
C19	C21	1.386022
C19	H36	1.082167
C20	H37	1.082118
C20	C21	1.387705
C21	H38	1.081335
C22	H39	1.090024
C22	H41	1.090545
C22	H40	1.088466

Total SCF energy

	Value	Units
Total Energy	-1015.00245684	Eh
Nuclear Repulsion	1748.23119294	Eh
Electronic Energy	-2763.23364978	Eh
One Electron Energy	-4853.92241341	Eh
Two Electron Energy	2090.68876364	Eh
Potential Energy	-2025.69453719	Eh
Kinetic Energy	1010.69208034	Eh
Virial Ratio	2.00426478
Dispersion correction	-0.018653690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63376	5.52751	-0.10625
y	11.29825	-10.92418	0.37407
z	-0.84946	0.05866	-0.79080
μ [Debye]			2.23993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00245684	Eh
Final Single Point Energy	-1015.02111053
Nuclear Repulsion	1748.23119294	Eh
Dispersion correction	-0.018653690	Eh

Report data

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