Fenoxycarb_CONF156_gas

Title:	Fenoxycarb_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351487
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_CONF156_gas
O	-2.263098	-0.876279	-0.489638
O	2.877207	-2.800964	-0.112587
O	-3.415054	3.445385	-0.412733
O	-4.842466	2.170717	0.788247
N	-2.616350	1.732139	0.732562
C	-3.107255	-0.689958	0.624883
C	-2.700030	0.504795	1.477825
C	-1.006291	-1.335709	-0.314296
C	1.616078	-2.275586	-0.184973
C	-0.509464	-1.875676	0.867235
C	-0.171266	-1.271420	-1.431481
C	0.800317	-2.336142	0.927801
C	1.125358	-1.741459	-1.371053
C	3.959924	-1.988022	-0.244446
C	-3.729003	2.427587	0.397841
C	3.905230	-0.604657	-0.125365
C	5.174945	-2.621457	-0.482951
C	-4.464484	4.340291	-0.773487
C	5.073073	0.135226	-0.252968
C	6.330079	-1.869275	-0.602037
C	6.287886	-0.485847	-0.491575
C	-4.745825	5.359927	0.309823
H	-4.099242	-0.513782	0.210039
H	-3.172875	-1.593721	1.242333
H	-3.429013	0.618199	2.281282
H	-1.732305	0.339442	1.953301
H	-1.122092	-1.957211	1.754442
H	-0.559264	-0.858803	-2.353653
H	1.182342	-2.757011	1.848556
H	1.757737	-1.696300	-2.248683
H	-1.759170	1.946130	0.252927
H	2.967622	-0.101550	0.069483
H	5.202684	-3.699659	-0.570666
H	-5.368806	3.784814	-1.027289
H	-4.107485	4.832397	-1.678011
H	5.025230	1.212272	-0.159111
H	7.271187	-2.370296	-0.787276
H	7.192252	0.098992	-0.588904
H	-5.142788	4.889741	1.207825
H	-3.846034	5.915510	0.573883
H	-5.487075	6.076728	-0.045170

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	1.349587
O1	C6	1.410487
O2	C9	1.368104
O2	C14	1.360345
O3	C18	1.425589
O3	C15	1.338472
O4	C15	1.207559
N5	H31	1.005286
N5	C7	1.438330
N5	C15	1.354135
C6	H24	1.096512
C6	H23	1.089574
C6	C7	1.523410
C7	H26	1.090830
C7	H25	1.090789
C8	C11	1.396246
C8	C10	1.390833
C9	C13	1.390282
C9	C12	1.381086
C10	C12	1.389685
C10	H27	1.081248
C11	C13	1.380515
C11	H28	1.082218
C12	H29	1.082065
C13	H30	1.082671
C14	C17	1.390827
C14	C16	1.389558
C16	H32	1.081754
C16	C19	1.388368
C17	H33	1.082120
C17	C20	1.383580
C18	H35	1.089853
C18	H34	1.091223
C18	C22	1.514058
C19	C21	1.385076
C19	H36	1.082186
C20	H37	1.082137
C20	C21	1.388472
C21	H38	1.081382
C22	H41	1.090539
C22	H40	1.089965
C22	H39	1.088606

Total SCF energy

	Value	Units
Total Energy	-1015.00294335	Eh
Nuclear Repulsion	1671.42673448	Eh
Electronic Energy	-2686.42967783	Eh
One Electron Energy	-4700.04876673	Eh
Two Electron Energy	2013.61908890	Eh
Potential Energy	-2025.70454653	Eh
Kinetic Energy	1010.70160318	Eh
Virial Ratio	2.00425580
Dispersion correction	-0.016768833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.66467	9.01940	0.35473
y	13.71047	-13.18963	0.52084
z	2.49696	-2.43201	0.06495
μ [Debye]			1.61024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00294335	Eh
Final Single Point Energy	-1015.01971219
Nuclear Repulsion	1671.42673448	Eh
Dispersion correction	-0.016768833	Eh

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