Fenoxycarb_CONF114_gas

Title:	Fenoxycarb_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351505
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_CONF114_gas
O	-1.986488	-1.500513	-1.018966
O	3.139428	-0.963383	0.909722
O	-5.185566	2.931587	0.443227
O	-2.970172	2.497862	0.461358
N	-4.504197	0.829252	0.366434
C	-2.921950	-0.449865	-1.017415
C	-3.541010	-0.243063	0.364227
C	-0.739422	-1.289947	-0.536952
C	1.878837	-1.083648	0.388965
C	-0.256782	-0.071067	-0.073161
C	0.099805	-2.404419	-0.527800
C	1.054842	0.024999	0.377848
C	1.395832	-2.306475	-0.063193
C	4.218595	-1.299825	0.153651
C	-4.119380	2.124983	0.427704
C	4.205518	-1.318609	-1.236273
C	5.386704	-1.600428	0.845238
C	-4.941906	4.335803	0.526050
C	5.366313	-1.645556	-1.922699
C	6.537805	-1.917606	0.145046
C	6.535399	-1.947328	-1.242603
C	-4.659479	4.792389	1.940843
H	-2.486077	0.484536	-1.384810
H	-3.699022	-0.742580	-1.725738
H	-4.046636	-1.157650	0.675878
H	-2.767894	-0.042954	1.107528
H	-0.874827	0.816944	-0.041210
H	-0.280637	-3.353545	-0.882076
H	1.428777	0.974588	0.737269
H	2.031796	-3.182645	-0.051627
H	-5.485023	0.617666	0.322021
H	3.304583	-1.076646	-1.784069
H	5.382953	-1.580417	1.927078
H	-5.857136	4.794086	0.152092
H	-4.126785	4.618835	-0.141817
H	5.350988	-1.657993	-3.004712
H	7.442449	-2.150855	0.691049
H	7.434899	-2.201727	-1.786278
H	-5.463741	4.505603	2.618229
H	-3.722961	4.383461	2.315098
H	-4.579405	5.879929	1.962664

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	1.353458
O1	C6	1.406753
O2	C9	1.369212
O2	C14	1.359940
O3	C15	1.337013
O3	C18	1.427604
O4	C15	1.208656
N5	C15	1.353055
N5	H31	1.004371
N5	C7	1.441386
C6	H23	1.094564
C6	H24	1.091441
C6	C7	1.528050
C7	H26	1.090985
C7	H25	1.090529
C8	C10	1.390580
C8	C11	1.395146
C9	C12	1.381372
C9	C13	1.390340
C10	C12	1.390322
C10	H27	1.082388
C11	C13	1.380268
C11	H28	1.082168
C12	H29	1.082003
C13	H30	1.082709
C14	C17	1.390372
C14	C16	1.390112
C16	H32	1.081809
C16	C19	1.387631
C17	H33	1.082032
C17	C20	1.384162
C18	C22	1.513233
C18	H35	1.091135
C18	H34	1.089731
C19	C21	1.385770
C19	H36	1.082193
C20	H37	1.082084
C20	C21	1.387969
C21	H38	1.081389
C22	H41	1.090702
C22	H39	1.089924
C22	H40	1.088281

Total SCF energy

	Value	Units
Total Energy	-1015.00395868	Eh
Nuclear Repulsion	1660.87342773	Eh
Electronic Energy	-2675.87738641	Eh
One Electron Energy	-4679.45970393	Eh
Two Electron Energy	2003.58231751	Eh
Potential Energy	-2025.69161345	Eh
Kinetic Energy	1010.68765477	Eh
Virial Ratio	2.00427066
Dispersion correction	-0.016783797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.45744	8.95802	-1.49942
y	9.75482	-9.58756	0.16727
z	1.48689	-1.63641	-0.14953
μ [Debye]			3.85366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00395868	Eh
Final Single Point Energy	-1015.02074248
Nuclear Repulsion	1660.87342773	Eh
Dispersion correction	-0.016783797	Eh

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