Fenoxycarb_CONF98_gas

Title:	Fenoxycarb_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351421
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_CONF98_gas
O	-2.869104	-2.068942	0.258858
O	2.144009	-0.246297	-1.112690
O	-1.765217	2.057982	-0.726900
O	-2.800735	1.813255	1.267038
N	-3.477242	0.672976	-0.576076
C	-3.752950	-1.245971	0.994621
C	-4.405992	-0.182899	0.117340
C	-1.619812	-1.607800	-0.008067
C	0.933232	-0.735140	-0.705082
C	-0.834029	-0.922065	0.914457
C	-1.099307	-1.878821	-1.268658
C	0.429514	-0.478256	0.561803
C	0.173942	-1.455468	-1.612740
C	3.250925	-0.459196	-0.347986
C	-2.683395	1.543443	0.095308
C	4.250438	0.503253	-0.413480
C	3.421659	-1.594846	0.434916
C	-0.800607	2.945995	-0.169272
C	5.421599	0.326091	0.304403
C	4.597545	-1.754973	1.152216
C	5.601414	-0.800286	1.094084
C	-1.310209	4.368684	-0.084054
H	-4.527860	-1.906424	1.387493
H	-3.266572	-0.777413	1.852320
H	-5.028464	-0.662590	-0.638646
H	-5.070330	0.418382	0.741391
H	-1.195612	-0.707900	1.910423
H	-1.700067	-2.430204	-1.980626
H	1.020562	0.071756	1.283267
H	0.572154	-1.665125	-2.596857
H	-3.184692	0.405249	-1.500246
H	4.103962	1.380715	-1.029653
H	2.649052	-2.351050	0.484008
H	0.054420	2.880233	-0.842008
H	-0.479920	2.590002	0.811226
H	6.197082	1.078778	0.248377
H	4.726902	-2.640297	1.760859
H	6.515044	-0.933246	1.657162
H	-1.643910	4.729362	-1.056997
H	-2.134354	4.454726	0.622014
H	-0.508396	5.024934	0.256743

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	1.358172
O1	C6	1.414147
O2	C14	1.362116
O2	C9	1.367879
O3	C18	1.424777
O3	C15	1.335600
O4	C15	1.208105
N5	C7	1.440807
N5	H31	1.005661
N5	C15	1.355973
C6	C7	1.525191
C6	H24	1.091677
C6	H23	1.091344
C7	H26	1.091936
C7	H25	1.090454
C8	C10	1.392386
C8	C11	1.390492
C9	C12	1.387342
C9	C13	1.385365
C10	H27	1.080998
C10	C12	1.384873
C11	H28	1.082513
C11	C13	1.385202
C12	H29	1.082756
C13	H30	1.082135
C14	C16	1.389109
C14	C17	1.389887
C16	H32	1.082157
C16	C19	1.385049
C17	H33	1.082209
C17	C20	1.386675
C18	H34	1.089940
C18	H35	1.091305
C18	C22	1.513605
C19	H36	1.082151
C19	C21	1.387319
C20	C21	1.386564
C20	H37	1.082117
C21	H38	1.081413
C22	H40	1.088646
C22	H39	1.089983
C22	H41	1.090739

Total SCF energy

	Value	Units
Total Energy	-1014.99966041	Eh
Nuclear Repulsion	1803.32554032	Eh
Electronic Energy	-2818.32520074	Eh
One Electron Energy	-4964.27724177	Eh
Two Electron Energy	2145.95204103	Eh
Potential Energy	-2025.70064958	Eh
Kinetic Energy	1010.70098916	Eh
Virial Ratio	2.00425316
Dispersion correction	-0.020938086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98133	2.84432	-0.13701
y	8.30351	-8.37359	-0.07008
z	2.97368	-3.22440	-0.25072
μ [Debye]			0.74776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99966041	Eh
Final Single Point Energy	-1015.0205985
Nuclear Repulsion	1803.32554032	Eh
Dispersion correction	-0.020938086	Eh

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