Fenoxycarb_CONF49_gas

Title:	Fenoxycarb_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351444
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_CONF49_gas
O	-2.894294	-2.220206	0.250085
O	2.017292	-0.243552	-1.266982
O	-1.851245	1.995345	-0.446039
O	-2.835842	1.600719	1.545680
N	-3.547938	0.581806	-0.355253
C	-3.749762	-1.454041	1.075310
C	-4.442632	-0.336548	0.302880
C	-1.663540	-1.727949	-0.045669
C	0.843416	-0.775236	-0.810518
C	-0.845824	-1.078343	0.873876
C	-1.195287	-1.925061	-1.340646
C	0.393457	-0.592448	0.489064
C	0.053467	-1.462525	-1.718943
C	3.119768	-0.234811	-0.465649
C	-2.744666	1.411970	0.356447
C	3.468257	-1.316789	0.334676
C	3.928052	0.892493	-0.512656
C	-0.879852	2.838709	0.165843
C	4.628134	-1.256033	1.091170
C	5.090571	0.934929	0.241185
C	5.443527	-0.134138	1.050813
C	0.136727	3.209400	-0.888672
H	-4.505847	-2.144850	1.452474
H	-3.230328	-1.043522	1.943353
H	-5.086250	-0.766645	-0.465401
H	-5.090728	0.207963	0.992723
H	-1.163477	-0.920714	1.895119
H	-1.818708	-2.449061	-2.053619
H	1.002721	-0.068350	1.214185
H	0.409316	-1.614463	-2.729455
H	-3.275629	0.380995	-1.302398
H	2.843206	-2.199836	0.366189
H	3.643642	1.724750	-1.143289
H	-0.399299	2.316873	0.996480
H	-1.363090	3.729329	0.576134
H	4.898069	-2.099292	1.713173
H	5.718900	1.814795	0.198847
H	6.347927	-0.095597	1.642380
H	0.641740	2.326679	-1.280368
H	-0.322851	3.741564	-1.721358
H	0.892040	3.862989	-0.452254

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	1.358139
O1	C6	1.414154
O2	C9	1.367125
O2	C14	1.362962
O3	C15	1.335107
O3	C18	1.424523
O4	C15	1.207565
N5	C7	1.441177
N5	C15	1.356811
N5	H31	1.005764
C6	C7	1.524961
C6	H24	1.091712
C6	H23	1.091391
C7	H26	1.091973
C7	H25	1.090634
C8	C10	1.391478
C8	C11	1.391071
C9	C13	1.386226
C9	C12	1.387367
C10	H27	1.081059
C10	C12	1.385638
C11	H28	1.082386
C11	C13	1.384354
C12	H29	1.082443
C13	H30	1.082057
C14	C16	1.390195
C14	C17	1.387929
C16	C19	1.386106
C16	H32	1.082337
C17	H33	1.082238
C17	C20	1.386192
C18	H35	1.093189
C18	H34	1.092338
C18	C22	1.510909
C19	C21	1.387495
C19	H36	1.082053
C20	C21	1.386715
C20	H37	1.082014
C21	H38	1.081377
C22	H40	1.089852
C22	H41	1.090017
C22	H39	1.089798

Total SCF energy

	Value	Units
Total Energy	-1015.00012516	Eh
Nuclear Repulsion	1824.12716964	Eh
Electronic Energy	-2839.12729480	Eh
One Electron Energy	-5005.77691445	Eh
Two Electron Energy	2166.64961966	Eh
Potential Energy	-2025.69822600	Eh
Kinetic Energy	1010.69810084	Eh
Virial Ratio	2.00425649
Dispersion correction	-0.022055262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00245	0.04019	0.03775
y	6.49243	-6.55696	-0.06453
z	1.69323	-1.96133	-0.26810
μ [Debye]			0.70744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00012516	Eh
Final Single Point Energy	-1015.02218042
Nuclear Repulsion	1824.12716964	Eh
Dispersion correction	-0.022055262	Eh

Report data

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