Fenoxycarb_CONF104_gas

Title:	Fenoxycarb_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351511
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_CONF104_gas
O	-2.816258	-2.163480	0.428410
O	2.132994	-0.483535	-1.311807
O	-1.819463	2.018778	-0.693605
O	-2.790286	1.775186	1.331683
N	-3.473224	0.572339	-0.467672
C	-3.671536	-1.309908	1.161994
C	-4.365156	-0.285727	0.270051
C	-1.584397	-1.717711	0.071352
C	0.939494	-0.915734	-0.804422
C	-0.768717	-0.940912	0.888870
C	-1.110436	-2.108345	-1.176303
C	0.478275	-0.530092	0.446215
C	0.146884	-1.720120	-1.607875
C	3.238087	-0.451785	-0.515532
C	-2.695295	1.486504	0.161959
C	3.518146	-1.443806	0.417340
C	4.120992	0.603093	-0.703662
C	-0.866685	2.941083	-0.171024
C	4.684404	-1.365409	1.162966
C	5.286738	0.664056	0.043444
C	5.572143	-0.314533	0.984167
C	-1.423474	4.342836	-0.044140
H	-4.428495	-1.955423	1.610888
H	-3.154782	-0.806400	1.981412
H	-4.993748	-0.800673	-0.457119
H	-5.028902	0.317581	0.892885
H	-1.092940	-0.627972	1.871560
H	-1.733950	-2.727729	-1.808391
H	1.088909	0.091563	1.088775
H	0.508816	-2.027162	-2.580417
H	-3.200072	0.291568	-1.393876
H	2.835456	-2.271369	0.560609
H	3.890684	1.364272	-1.437547
H	-0.043247	2.916535	-0.884341
H	-0.485699	2.588215	0.789066
H	4.900740	-2.138667	1.888261
H	5.971979	1.487530	-0.108829
H	6.480115	-0.261714	1.569280
H	-2.212342	4.392627	0.703871
H	-0.628924	5.024290	0.262145
H	-1.818959	4.699528	-0.995108

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	1.413588
O1	C8	1.357822
O2	C9	1.366996
O2	C14	1.362458
O3	C18	1.425315
O3	C15	1.335061
O4	C15	1.208559
N5	H31	1.005633
N5	C15	1.355473
N5	C7	1.440852
C6	H24	1.091788
C6	H23	1.091413
C6	C7	1.524998
C7	H25	1.090446
C7	H26	1.091999
C8	C10	1.391792
C8	C11	1.390639
C9	C13	1.385931
C9	C12	1.387637
C10	C12	1.385534
C10	H27	1.081079
C11	H28	1.082562
C11	C13	1.384856
C12	H29	1.082687
C13	H30	1.082177
C14	C16	1.390248
C14	C17	1.388410
C16	C19	1.386457
C16	H32	1.082336
C17	C20	1.385946
C17	H33	1.082138
C18	C22	1.513613
C18	H34	1.089713
C18	H35	1.091531
C19	C21	1.387224
C19	H36	1.082027
C20	C21	1.387102
C20	H37	1.082059
C21	H38	1.081462
C22	H39	1.088261
C22	H41	1.089944
C22	H40	1.090642

Total SCF energy

	Value	Units
Total Energy	-1015.00007467	Eh
Nuclear Repulsion	1799.06364800	Eh
Electronic Energy	-2814.06372267	Eh
One Electron Energy	-4955.74583932	Eh
Two Electron Energy	2141.68211665	Eh
Potential Energy	-2025.69771649	Eh
Kinetic Energy	1010.69764182	Eh
Virial Ratio	2.00425689
Dispersion correction	-0.020655131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14432	3.05554	-0.08878
y	9.03528	-9.02820	0.00708
z	3.31911	-3.53984	-0.22074
μ [Debye]			0.60502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00007467	Eh
Final Single Point Energy	-1015.0207298
Nuclear Repulsion	1799.063648	Eh
Dispersion correction	-0.020655131	Eh

Report data

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