Fenoxycarb_CONF184_gas

Title:	Fenoxycarb_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351480
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_CONF184_gas
O	-1.739770	-0.642309	0.131217
O	3.582054	-0.390725	-1.228054
O	-5.006842	2.472262	-0.510152
O	-4.337988	2.414971	1.645763
N	-4.358262	0.544014	0.359383
C	-2.224022	-0.189101	1.375685
C	-3.735539	-0.297131	1.347254
C	-0.418019	-0.564712	-0.124443
C	2.272945	-0.478081	-0.836536
C	0.531836	-0.091570	0.776386
C	-0.004832	-0.996184	-1.383590
C	1.871465	-0.046399	0.415050
C	1.331146	-0.958859	-1.734813
C	4.512029	-1.200488	-0.653550
C	-4.545977	1.866925	0.590144
C	4.196959	-2.334856	0.084962
C	5.842156	-0.850970	-0.863062
C	-5.295343	3.866454	-0.414263
C	5.222005	-3.106956	0.614901
C	6.851198	-1.634792	-0.332069
C	6.549624	-2.766179	0.414262
C	-6.640149	4.136965	0.226763
H	-1.827748	-0.800224	2.196872
H	-1.933104	0.850884	1.560607
H	-4.029549	-1.330061	1.154019
H	-4.120640	-0.035556	2.332517
H	0.252336	0.254375	1.761731
H	-0.742590	-1.363113	-2.084999
H	2.602729	0.332045	1.117776
H	1.646792	-1.293233	-2.714350
H	-4.394973	0.217699	-0.590894
H	3.166926	-2.622630	0.247693
H	6.073004	0.033491	-1.442318
H	-5.285327	4.219538	-1.445207
H	-4.499666	4.382563	0.125776
H	4.970772	-3.988738	1.189809
H	7.882791	-1.354002	-0.499609
H	7.340530	-3.373684	0.832354
H	-6.853645	5.205853	0.188150
H	-7.441802	3.618779	-0.299447
H	-6.652925	3.832975	1.271830

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	1.348484
O1	C6	1.410177
O2	C9	1.369191
O2	C14	1.360377
O3	C15	1.337715
O3	C18	1.426954
O4	C15	1.207454
N5	C15	1.355943
N5	C7	1.439166
N5	H31	1.005413
C6	C7	1.515639
C6	H24	1.095627
C6	H23	1.097658
C7	H26	1.089710
C7	H25	1.091204
C8	C11	1.393680
C8	C10	1.391970
C9	C12	1.383475
C9	C13	1.387456
C10	C12	1.388240
C10	H27	1.081066
C11	C13	1.381878
C11	H28	1.082081
C12	H29	1.082493
C13	H30	1.082096
C14	C16	1.389770
C14	C17	1.391149
C16	H32	1.081787
C16	C19	1.388414
C17	H33	1.082174
C17	C20	1.383653
C18	H35	1.091381
C18	H34	1.089777
C18	C22	1.514131
C19	C21	1.385264
C19	H36	1.082209
C20	H37	1.082172
C20	C21	1.388522
C21	H38	1.081386
C22	H39	1.090685
C22	H41	1.088457
C22	H40	1.089982

Total SCF energy

	Value	Units
Total Energy	-1015.00592759	Eh
Nuclear Repulsion	1644.16255550	Eh
Electronic Energy	-2659.16848309	Eh
One Electron Energy	-4645.75285871	Eh
Two Electron Energy	1986.58437562	Eh
Potential Energy	-2025.69886674	Eh
Kinetic Energy	1010.69293915	Eh
Virial Ratio	2.00426736
Dispersion correction	-0.015975136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18161	12.66158	-0.52004
y	5.93394	-6.28925	-0.35531
z	4.32707	-4.42803	-0.10095
μ [Debye]			1.62133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00592759	Eh
Final Single Point Energy	-1015.02190272
Nuclear Repulsion	1644.1625555	Eh
Dispersion correction	-0.015975136	Eh

Report data

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