Fenoxycarb_CONF123_gas

Title:	Fenoxycarb_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351499
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_CONF123_gas
O	-2.770207	-2.008927	-0.643220
O	2.368912	-1.314194	1.214347
O	-1.603258	2.429710	-0.113027
O	-3.534430	1.821397	0.887615
N	-2.906798	0.944907	-1.107077
C	-3.877347	-1.208094	-0.291537
C	-4.003217	0.013929	-1.190665
C	-1.536902	-1.765224	-0.142607
C	1.095640	-1.451925	0.730552
C	-0.483939	-2.387598	-0.813225
C	-1.255376	-0.992932	0.979247
C	0.819341	-2.240583	-0.379546
C	0.058119	-0.831527	1.401290
C	3.358570	-0.891708	0.380763
C	-2.747001	1.744231	-0.026596
C	4.649251	-1.309208	0.682247
C	3.130382	-0.053500	-0.705020
C	-1.270510	3.289256	0.975600
C	5.708463	-0.889222	-0.105168
C	4.200972	0.352705	-1.487818
C	5.491750	-0.061992	-1.198012
C	-1.972189	4.627968	0.895491
H	-4.757676	-1.837311	-0.436347
H	-3.868724	-0.915279	0.760223
H	-4.080242	-0.309762	-2.229353
H	-4.936305	0.525960	-0.948196
H	-0.701499	-3.001592	-1.677479
H	-2.034274	-0.495401	1.539927
H	1.621310	-2.739427	-0.908806
H	0.271229	-0.222484	2.270070
H	-2.132207	0.840759	-1.739282
H	4.812126	-1.959744	1.531539
H	2.129296	0.283767	-0.939750
H	-0.190728	3.417296	0.902841
H	-1.486485	2.798064	1.926106
H	6.710686	-1.219767	0.134297
H	4.018692	1.005387	-2.331560
H	6.320604	0.258513	-1.814293
H	-3.048546	4.523621	1.018414
H	-1.606773	5.278231	1.691114
H	-1.773899	5.123142	-0.055100

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	1.410948
O1	C8	1.353161
O2	C14	1.361168
O2	C9	1.369032
O3	C15	1.336226
O3	C18	1.426411
O4	C15	1.209041
N5	C15	1.353474
N5	C7	1.440778
N5	H31	1.005247
C6	H23	1.091725
C6	H24	1.091794
C6	C7	1.522371
C7	H26	1.091614
C7	H25	1.090679
C8	C11	1.390773
C8	C10	1.394923
C9	C12	1.389475
C9	C13	1.382473
C10	C12	1.381387
C10	H27	1.082246
C11	C13	1.389043
C11	H28	1.081009
C12	H29	1.082643
C13	H30	1.082187
C14	C16	1.389625
C14	C17	1.390535
C16	C19	1.385042
C16	H32	1.082138
C17	H33	1.082137
C17	C20	1.387061
C18	C22	1.513579
C18	H35	1.091502
C18	H34	1.089779
C19	C21	1.387653
C19	H36	1.082153
C20	C21	1.386387
C20	H37	1.082183
C21	H38	1.081446
C22	H40	1.090590
C22	H39	1.088367
C22	H41	1.090018

Total SCF energy

	Value	Units
Total Energy	-1015.00165885	Eh
Nuclear Repulsion	1766.85950040	Eh
Electronic Energy	-2781.86115925	Eh
One Electron Energy	-4891.14367595	Eh
Two Electron Energy	2109.28251671	Eh
Potential Energy	-2025.69083766	Eh
Kinetic Energy	1010.68917881	Eh
Virial Ratio	2.00426687
Dispersion correction	-0.019281930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.68191	4.70180	0.01989
y	11.21612	-10.90229	0.31382
z	-1.28021	0.50745	-0.77276
μ [Debye]			2.12059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00165885	Eh
Final Single Point Energy	-1015.02094078
Nuclear Repulsion	1766.8595004	Eh
Dispersion correction	-0.019281930	Eh

Report data

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