Fenoxycarb_CONF92_gas

Title:	Fenoxycarb_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351425
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_CONF92_gas
O	-2.802106	-2.054120	0.071158
O	2.297449	-0.876623	-1.636749
O	-1.791273	2.253231	1.325966
O	-3.583484	2.085604	-0.040701
N	-3.109257	0.489840	1.500136
C	-3.934669	-1.229952	-0.099379
C	-4.193245	-0.385682	1.139223
C	-1.579400	-1.676437	-0.363780
C	1.032550	-1.139297	-1.182182
C	-1.300865	-0.550418	-1.130790
C	-0.532764	-2.531500	-0.014840
C	0.003415	-0.287049	-1.530705
C	0.760675	-2.269524	-0.421431
C	3.287892	-0.614348	-0.742524
C	-2.883676	1.651713	0.844453
C	3.055098	-0.220441	0.570236
C	4.590554	-0.732249	-1.215502
C	-1.400814	3.488285	0.728933
C	4.134639	0.043369	1.402036
C	5.655003	-0.458498	-0.374716
C	5.435907	-0.073918	0.941159
C	-0.609409	3.291437	-0.546363
H	-3.868112	-0.601690	-0.989327
H	-4.783024	-1.901482	-0.249649
H	-5.101094	0.199012	0.980368
H	-4.383242	-1.041495	1.990092
H	-2.071368	0.147621	-1.425750
H	-0.748784	-3.413992	0.573089
H	0.213771	0.591014	-2.127001
H	1.559609	-2.946992	-0.148611
H	-2.407623	0.157335	2.138026
H	2.046150	-0.115920	0.946776
H	4.756851	-1.036913	-2.240385
H	-0.786308	3.976128	1.485502
H	-2.274761	4.116853	0.549465
H	3.947730	0.347172	2.423758
H	6.665219	-0.553987	-0.750742
H	6.270011	0.132486	1.597643
H	-1.223184	2.855242	-1.333215
H	-0.249017	4.256633	-0.903871
H	0.257200	2.651550	-0.380503

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	1.411040
O1	C8	1.351601
O2	C14	1.359928
O2	C9	1.369525
O3	C15	1.336796
O3	C18	1.426277
O4	C15	1.208921
N5	H31	1.004865
N5	C15	1.353054
N5	C7	1.439384
C6	C7	1.521114
C6	H23	1.091398
C6	H24	1.092355
C7	H26	1.090948
C7	H25	1.091463
C8	C10	1.390613
C8	C11	1.395829
C9	C12	1.380910
C9	C13	1.389270
C10	H27	1.080710
C10	C12	1.389403
C11	C13	1.380917
C11	H28	1.082182
C12	H29	1.082041
C13	H30	1.082446
C14	C17	1.390876
C14	C16	1.390214
C16	C19	1.388127
C16	H32	1.081981
C17	H33	1.082063
C17	C20	1.383804
C18	C22	1.513754
C18	H35	1.091371
C18	H34	1.089956
C19	C21	1.385447
C19	H36	1.082195
C20	H37	1.082151
C20	C21	1.388320
C21	H38	1.081343
C22	H41	1.089943
C22	H40	1.090549
C22	H39	1.089092

Total SCF energy

	Value	Units
Total Energy	-1015.00209667	Eh
Nuclear Repulsion	1781.43866279	Eh
Electronic Energy	-2796.44075946	Eh
One Electron Energy	-4920.26474613	Eh
Two Electron Energy	2123.82398667	Eh
Potential Energy	-2025.69730478	Eh
Kinetic Energy	1010.69520811	Eh
Virial Ratio	2.00426131
Dispersion correction	-0.020151681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06402	1.98038	-0.08364
y	7.78050	-7.81576	-0.03526
z	2.32215	-1.50856	0.81359
μ [Debye]			2.08081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00209667	Eh
Final Single Point Energy	-1015.02224835
Nuclear Repulsion	1781.43866279	Eh
Dispersion correction	-0.020151681	Eh

Report data

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