Fenoxycarb_CONF187_gas

Title:	Fenoxycarb_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351478
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_CONF187_gas
O	-1.930348	-0.760422	0.625399
O	3.099030	-2.648462	-0.560370
O	-3.767780	3.473695	0.650387
O	-4.553816	2.316843	-1.122375
N	-3.964760	1.275620	0.808687
C	-2.939248	-0.655242	-0.353492
C	-4.163801	-0.060545	0.312927
C	-0.713107	-1.219085	0.265981
C	1.862616	-2.137392	-0.274131
C	0.246051	-1.278860	1.277574
C	-0.369475	-1.629369	-1.016251
C	1.520128	-1.737855	1.013857
C	0.919778	-2.078237	-1.281457
C	4.212568	-1.926901	-0.255172
C	-4.129037	2.356216	0.006845
C	5.380485	-2.647853	-0.036966
C	4.225693	-0.538236	-0.194433
C	-3.929321	4.707307	-0.046909
C	6.559273	-1.976822	0.241555
C	5.413469	0.118601	0.092237
C	6.583319	-0.591168	0.313153
C	-5.352594	5.221156	0.006884
H	-2.621647	-0.013965	-1.183967
H	-3.189695	-1.640995	-0.766192
H	-4.981138	-0.050753	-0.407056
H	-4.476240	-0.696936	1.142880
H	-0.023222	-0.968540	2.278684
H	-1.082852	-1.603604	-1.828244
H	2.249639	-1.787102	1.812222
H	1.185813	-2.392846	-2.282010
H	-3.461789	1.394249	1.670959
H	5.355561	-3.728371	-0.089668
H	3.322545	0.030540	-0.372674
H	-3.594643	4.606802	-1.080847
H	-3.254626	5.398334	0.458228
H	7.464850	-2.544555	0.410817
H	5.418994	1.199748	0.137769
H	7.504503	-0.070751	0.537005
H	-5.401821	6.206945	-0.457052
H	-6.034184	4.565812	-0.532402
H	-5.700125	5.319846	1.035226

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	1.349529
O1	C6	1.409670
O2	C9	1.368154
O2	C14	1.361530
O3	C15	1.339183
O3	C18	1.426224
O4	C15	1.207114
N5	C7	1.439004
N5	H31	1.005269
N5	C15	1.355590
C6	C7	1.515688
C6	H23	1.096264
C6	H24	1.097613
C7	H26	1.091528
C7	H25	1.089271
C8	C10	1.395306
C8	C11	1.389437
C9	C12	1.391345
C9	C13	1.380995
C10	C12	1.379672
C10	H27	1.082140
C11	C13	1.390680
C11	H28	1.081158
C12	H29	1.082589
C13	H30	1.082063
C14	C16	1.389754
C14	C17	1.390055
C16	H32	1.082090
C16	C19	1.384701
C17	C20	1.387237
C17	H33	1.082105
C18	H34	1.091393
C18	C22	1.514147
C18	H35	1.089906
C19	H36	1.082146
C19	C21	1.387711
C20	H37	1.082119
C20	C21	1.386047
C21	H38	1.081445
C22	H41	1.089956
C22	H39	1.090614
C22	H40	1.088517

Total SCF energy

	Value	Units
Total Energy	-1015.00587635	Eh
Nuclear Repulsion	1645.75069761	Eh
Electronic Energy	-2660.75657396	Eh
One Electron Energy	-4648.90035653	Eh
Two Electron Energy	1988.14378256	Eh
Potential Energy	-2025.69512751	Eh
Kinetic Energy	1010.68925116	Eh
Virial Ratio	2.00427097
Dispersion correction	-0.015878288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90848	10.79413	-0.11435
y	12.66566	-12.33873	0.32693
z	0.08584	0.49769	0.58354
μ [Debye]			1.72482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00587635	Eh
Final Single Point Energy	-1015.02175464
Nuclear Repulsion	1645.75069761	Eh
Dispersion correction	-0.015878288	Eh

Report data

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