Fenoxycarb_CONF214_gas

Title:	Fenoxycarb_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351469
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_CONF214_gas
O	-2.166084	-0.896225	0.284415
O	3.049941	-2.632318	0.225239
O	-4.245070	3.156951	0.861055
O	-4.301189	2.537195	-1.310579
N	-4.322436	1.004446	0.365661
C	-2.856920	-0.543145	-0.893273
C	-4.264249	-0.144448	-0.498073
C	-0.879336	-1.290141	0.194323
C	1.768065	-2.151985	0.206257
C	-0.250944	-1.628998	1.391592
C	-0.165882	-1.382443	-0.997223
C	1.064631	-2.051232	1.398048
C	1.152980	-1.815737	-0.986157
C	4.087800	-1.786155	-0.017703
C	-4.282012	2.263097	-0.134930
C	5.324399	-2.383397	-0.240170
C	3.968684	-0.401782	-0.028976
C	-4.174883	4.535036	0.501537
C	6.437078	-1.594084	-0.470827
C	5.095138	0.374812	-0.265755
C	6.331201	-0.209600	-0.487223
C	-2.765188	4.970038	0.162790
H	-2.364824	0.291142	-1.406376
H	-2.901244	-1.388884	-1.591275
H	-4.833388	0.062833	-1.403752
H	-4.755807	-0.979557	0.003870
H	-0.806304	-1.558204	2.317631
H	-0.617118	-1.129314	-1.946412
H	1.547887	-2.315310	2.329613
H	1.699892	-1.893984	-1.917114
H	-4.146853	0.874726	1.346948
H	5.402109	-3.462686	-0.228238
H	3.013882	0.074845	0.147932
H	-4.537583	5.066982	1.381004
H	-4.855257	4.748273	-0.324471
H	7.395417	-2.066414	-0.642839
H	4.996811	1.452526	-0.271382
H	7.202564	0.404185	-0.670104
H	-2.747042	6.046329	-0.012543
H	-2.076990	4.754465	0.980152
H	-2.401881	4.480700	-0.739272

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	1.348706
O1	C6	1.410273
O2	C14	1.360942
O2	C9	1.369046
O3	C15	1.338778
O3	C18	1.425937
O4	C15	1.207331
N5	C15	1.355149
N5	H31	1.005277
N5	C7	1.438534
C6	H24	1.097472
C6	H23	1.096115
C6	C7	1.515162
C7	H26	1.091322
C7	H25	1.089559
C8	C10	1.393970
C8	C11	1.391876
C9	C12	1.387565
C9	C13	1.383200
C10	H27	1.082120
C10	C12	1.381688
C11	H28	1.081040
C11	C13	1.388259
C12	H29	1.082168
C13	H30	1.082551
C14	C16	1.391175
C14	C17	1.389534
C16	H32	1.082149
C16	C19	1.383572
C17	H33	1.081719
C17	C20	1.388546
C18	C22	1.513676
C18	H34	1.089945
C18	H35	1.091177
C19	C21	1.388623
C19	H36	1.082173
C20	H37	1.082205
C20	C21	1.385077
C21	H38	1.081412
C22	H40	1.090032
C22	H39	1.090630
C22	H41	1.088650

Total SCF energy

	Value	Units
Total Energy	-1015.00591319	Eh
Nuclear Repulsion	1659.18950116	Eh
Electronic Energy	-2674.19541434	Eh
One Electron Energy	-4675.74245636	Eh
Two Electron Energy	2001.54704202	Eh
Potential Energy	-2025.70020963	Eh
Kinetic Energy	1010.69429644	Eh
Virial Ratio	2.00426599
Dispersion correction	-0.016020595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46370	5.16627	-0.29744
y	12.70664	-12.50150	0.20514
z	-1.85164	2.21741	0.36578
μ [Debye]			1.30685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00591319	Eh
Final Single Point Energy	-1015.02193378
Nuclear Repulsion	1659.18950116	Eh
Dispersion correction	-0.016020595	Eh

Report data

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