Fenoxycarb_CONF194_gas

Title:	Fenoxycarb_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351476
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_CONF194_gas
O	-2.048280	-0.782456	-0.624078
O	3.077218	-2.558690	0.280060
O	-4.108294	3.342549	-0.419653
O	-4.869217	2.081909	1.291957
N	-4.176809	1.146000	-0.660115
C	-3.030150	-0.776021	0.386983
C	-4.301840	-0.217385	-0.219375
C	-0.804766	-1.216240	-0.332084
C	1.814797	-2.076517	0.067006
C	0.112475	-1.208772	-1.383754
C	-0.397229	-1.662921	0.918701
C	1.408756	-1.638853	-1.189716
C	0.914169	-2.083009	1.113502
C	4.153034	-1.769435	0.010975
C	-4.418171	2.184472	0.176825
C	5.357133	-2.422829	-0.223847
C	4.097179	-0.380489	-0.000715
C	-4.311635	4.536096	0.334072
C	6.502260	-1.684316	-0.469297
C	5.252407	0.344530	-0.255236
C	6.457749	-0.297236	-0.491691
C	-3.195382	4.795635	1.323772
H	-3.215282	-1.791203	0.760902
H	-2.721193	-0.155603	1.236694
H	-4.606973	-0.834618	-1.066586
H	-5.097949	-0.274656	0.521519
H	-0.207591	-0.869140	-2.360139
H	-1.076889	-1.688021	1.759116
H	2.106727	-1.635883	-2.017264
H	1.230982	-2.426601	2.089377
H	-3.673932	1.328289	-1.511602
H	5.386188	-3.504487	-0.209727
H	3.166461	0.136855	0.190914
H	-5.277884	4.505791	0.840584
H	-4.350009	5.328128	-0.413628
H	7.436064	-2.199938	-0.651482
H	5.203274	1.425571	-0.262630
H	7.353281	0.276001	-0.689155
H	-3.173157	4.041126	2.107891
H	-2.224396	4.817359	0.828769
H	-3.347807	5.765278	1.799392

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	1.348983
O1	C6	1.409381
O2	C9	1.368061
O2	C14	1.361143
O3	C18	1.426185
O3	C15	1.339012
O4	C15	1.207262
N5	H31	1.005557
N5	C7	1.438299
N5	C15	1.355414
C6	H24	1.096532
C6	H23	1.097581
C6	C7	1.515566
C7	H25	1.091718
C7	H26	1.089033
C8	C10	1.395492
C8	C11	1.389271
C9	C12	1.391319
C9	C13	1.380698
C10	C12	1.379480
C10	H27	1.082183
C11	C13	1.390750
C11	H28	1.081141
C12	H29	1.082593
C13	H30	1.082016
C14	C16	1.389935
C14	C17	1.390118
C16	H32	1.082140
C16	C19	1.384544
C17	H33	1.081944
C17	C20	1.387438
C18	H35	1.089882
C18	C22	1.514228
C18	H34	1.091380
C19	H36	1.082149
C19	C21	1.387975
C20	C21	1.385866
C20	H37	1.082182
C21	H38	1.081467
C22	H40	1.090098
C22	H39	1.088403
C22	H41	1.090713

Total SCF energy

	Value	Units
Total Energy	-1015.00588432	Eh
Nuclear Repulsion	1654.01650324	Eh
Electronic Energy	-2669.02238756	Eh
One Electron Energy	-4665.37259467	Eh
Two Electron Energy	1996.35020711	Eh
Potential Energy	-2025.70084066	Eh
Kinetic Energy	1010.69495634	Eh
Virial Ratio	2.00426531
Dispersion correction	-0.015949042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47650	6.46662	-0.00988
y	11.83403	-11.50596	0.32806
z	2.81177	-3.30719	-0.49542
μ [Debye]			1.51052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00588432	Eh
Final Single Point Energy	-1015.02183337
Nuclear Repulsion	1654.01650324	Eh
Dispersion correction	-0.015949042	Eh

Report data

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