Fenoxycarb_CONF47_gas

Title:	Fenoxycarb_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351446
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_CONF47_gas
O	-3.078162	-2.028166	0.590673
O	2.170486	-1.630262	-1.025686
O	-1.168946	2.071556	0.137449
O	-3.137885	1.802382	-0.926938
N	-2.761902	0.875557	1.109736
C	-4.066130	-1.077264	0.253442
C	-4.006784	0.149849	1.154572
C	-1.810648	-1.882481	0.137085
C	0.861851	-1.712038	-0.627796
C	-0.809114	-2.442953	0.928217
C	-1.460917	-1.259706	-1.057091
C	0.517626	-2.364421	0.547389
C	-0.126565	-1.165522	-1.425551
C	3.010235	-0.797344	-0.353771
C	-2.414201	1.600595	0.018984
C	2.577847	0.170234	0.545988
C	4.367195	-0.941595	-0.625443
C	-0.678242	2.846323	-0.956861
C	3.513997	0.984746	1.169749
C	5.285404	-0.118573	0.002519
C	4.867069	0.848078	0.907660
C	0.708470	3.328591	-0.603366
H	-4.024985	-0.783763	-0.797029
H	-5.024868	-1.576436	0.404831
H	-4.828877	0.814831	0.883268
H	-4.171245	-0.151414	2.189659
H	-1.083131	-2.945884	1.846573
H	-2.204384	-0.823952	-1.709510
H	1.287514	-2.802893	1.169396
H	0.143101	-0.668039	-2.348220
H	-2.041466	0.638870	1.769265
H	1.524842	0.302037	0.758340
H	4.689640	-1.697813	-1.329155
H	-1.346731	3.688763	-1.147968
H	-0.657051	2.236151	-1.863583
H	3.170385	1.737758	1.867200
H	6.338641	-0.238122	-0.215412
H	5.587916	1.487070	1.399323
H	1.094843	3.942090	-1.417054
H	0.702359	3.939325	0.299519
H	1.401495	2.500703	-0.457418

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	1.412098
O1	C8	1.354089
O2	C14	1.360294
O2	C9	1.370230
O3	C15	1.336600
O3	C18	1.427785
O4	C15	1.207976
N5	C7	1.441663
N5	C15	1.355107
N5	H31	1.005001
C6	C7	1.523602
C6	H24	1.091453
C6	H23	1.091478
C7	H25	1.091624
C7	H26	1.090510
C8	C11	1.391480
C8	C10	1.393947
C9	C13	1.382772
C9	C12	1.387499
C10	H27	1.082314
C10	C12	1.382547
C11	C13	1.387490
C11	H28	1.080868
C12	H29	1.082533
C13	H30	1.082371
C14	C16	1.390228
C14	C17	1.391386
C16	H32	1.082259
C16	C19	1.388843
C17	H33	1.082149
C17	C20	1.383766
C18	H35	1.093117
C18	H34	1.092293
C18	C22	1.510136
C19	C21	1.384981
C19	H36	1.082374
C20	H37	1.082171
C20	C21	1.388776
C21	H38	1.081510
C22	H39	1.089841
C22	H40	1.090062
C22	H41	1.089487

Total SCF energy

	Value	Units
Total Energy	-1015.00156009	Eh
Nuclear Repulsion	1823.80329130	Eh
Electronic Energy	-2838.80485140	Eh
One Electron Energy	-5004.93223533	Eh
Two Electron Energy	2166.12738394	Eh
Potential Energy	-2025.69595087	Eh
Kinetic Energy	1010.69439077	Eh
Virial Ratio	2.00426159
Dispersion correction	-0.021716082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27632	-0.26428	0.01204
y	10.24013	-9.95341	0.28672
z	1.36064	-0.62927	0.73138
μ [Debye]			1.99699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00156009	Eh
Final Single Point Energy	-1015.02327618
Nuclear Repulsion	1823.8032913	Eh
Dispersion correction	-0.021716082	Eh

Report data

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