Fenoxycarb_CONF228_gas

Title:	Fenoxycarb_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351467
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_CONF228_gas
O	-2.376104	-1.694012	0.912663
O	2.733232	-2.548427	-0.949985
O	-3.997779	3.636118	0.110492
O	-2.078453	2.498406	-0.209823
N	-4.079875	1.433414	-0.096540
C	-2.946569	-0.416921	1.059083
C	-3.532984	0.108343	-0.251598
C	-1.111445	-1.809862	0.440329
C	1.484395	-2.269407	-0.464116
C	-0.581472	-3.097834	0.433148
C	-0.331049	-0.751800	-0.017379
C	0.708614	-3.325621	-0.008996
C	0.959238	-0.987880	-0.472023
C	3.796920	-1.799658	-0.549541
C	-3.279362	2.524632	-0.076432
C	3.896965	-1.246920	0.722373
C	4.829487	-1.638452	-1.464893
C	-3.273987	4.866703	0.141490
C	5.032082	-0.527135	1.063452
C	5.960283	-0.922551	-1.106786
C	6.066730	-0.357503	0.155814
C	-4.268381	5.981047	0.365143
H	-3.745568	-0.527387	1.794760
H	-2.228195	0.301134	1.467251
H	-2.778004	0.116044	-1.038723
H	-4.329865	-0.554969	-0.589161
H	-1.187442	-3.920681	0.789028
H	-0.701140	0.264866	-0.046291
H	1.117017	-4.327693	-0.006112
H	1.549002	-0.155940	-0.835118
H	-5.065437	1.551574	0.057837
H	3.099680	-1.375829	1.442571
H	4.738592	-2.077031	-2.449978
H	-2.736479	5.007769	-0.798847
H	-2.529466	4.843420	0.940418
H	5.105568	-0.098739	2.054449
H	6.759540	-0.799395	-1.825875
H	6.947259	0.207219	0.430344
H	-3.742764	6.935216	0.395964
H	-5.003010	6.031096	-0.438038
H	-4.798953	5.862327	1.309453

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	1.354948
O1	C6	1.406354
O2	C14	1.361045
O2	C9	1.368764
O3	C18	1.427997
O3	C15	1.336587
O4	C15	1.208579
N5	C7	1.441855
N5	H31	1.004553
N5	C15	1.353507
C6	H23	1.091706
C6	H24	1.094653
C6	C7	1.528944
C7	H25	1.090697
C7	H26	1.090390
C8	C10	1.392765
C8	C11	1.392124
C9	C13	1.384978
C9	C12	1.387285
C10	C12	1.382642
C10	H27	1.082094
C11	C13	1.388263
C11	H28	1.082318
C12	H29	1.082104
C13	H30	1.082490
C14	C17	1.389263
C14	C16	1.390429
C16	H32	1.082112
C16	C19	1.386692
C17	H33	1.082130
C17	C20	1.385444
C18	H35	1.092309
C18	C22	1.510166
C18	H34	1.092267
C19	C21	1.386751
C19	H36	1.082127
C20	H37	1.082159
C20	C21	1.387360
C21	H38	1.081485
C22	H39	1.089799
C22	H41	1.089643
C22	H40	1.089626

Total SCF energy

	Value	Units
Total Energy	-1015.00385406	Eh
Nuclear Repulsion	1667.86389048	Eh
Electronic Energy	-2682.86774454	Eh
One Electron Energy	-4693.47209755	Eh
Two Electron Energy	2010.60435300	Eh
Potential Energy	-2025.68346043	Eh
Kinetic Energy	1010.67960636	Eh
Virial Ratio	2.00427855
Dispersion correction	-0.016519185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21428	7.86090	-1.35338
y	16.27066	-15.30996	0.96070
z	2.56062	-2.23528	0.32534
μ [Debye]			4.29890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00385406	Eh
Final Single Point Energy	-1015.02037325
Nuclear Repulsion	1667.86389048	Eh
Dispersion correction	-0.016519185	Eh

Report data

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