Fenoxycarb_CONF335_gas

Title:	Fenoxycarb_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351448
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_CONF335_gas
O	-1.464376	-0.707810	-0.172414
O	3.946800	-0.507034	-1.135510
O	-5.669395	2.832358	1.150210
O	-4.747875	2.229374	-0.818892
N	-4.442109	0.994928	1.062295
C	-2.165209	0.382118	0.376290
C	-3.630541	-0.021723	0.445805
C	-0.134622	-0.600103	-0.370446
C	2.608586	-0.573301	-0.855382
C	0.492128	-1.699996	-0.957179
C	0.625969	0.512441	-0.032795
C	1.849831	-1.686579	-1.202563
C	1.996272	0.516841	-0.269589
C	4.786230	-1.453535	-0.634253
C	-4.937831	2.040691	0.356575
C	4.515276	-2.182032	0.518216
C	5.980366	-1.647720	-1.318809
C	-6.285198	3.962704	0.535641
C	5.444794	-3.106482	0.972530
C	6.900164	-2.569524	-0.848664
C	6.637301	-3.308831	0.296194
C	-7.085144	4.679434	1.597469
H	-1.796167	0.623018	1.381807
H	-2.059286	1.277949	-0.245964
H	-4.002358	-0.229022	-0.557573
H	-3.730883	-0.940883	1.024609
H	-0.101946	-2.562670	-1.228577
H	0.177017	1.387007	0.417175
H	2.320788	-2.542922	-1.668294
H	2.586690	1.384044	-0.004723
H	-4.645507	0.935759	2.044149
H	3.592733	-2.031895	1.063401
H	6.178588	-1.072229	-2.213479
H	-6.930050	3.639700	-0.284775
H	-5.523893	4.620273	0.109264
H	5.228983	-3.670746	1.870343
H	7.827074	-2.714230	-1.388102
H	7.355088	-4.032597	0.657385
H	-6.450286	5.028891	2.411145
H	-7.575963	5.548651	1.160429
H	-7.858150	4.036259	2.017331

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	1.348726
O1	C6	1.407191
O2	C14	1.360796
O2	C9	1.368824
O3	C15	1.338574
O3	C18	1.426391
O4	C15	1.205573
N5	C15	1.355508
N5	C7	1.439542
N5	H31	1.004445
C6	C7	1.521551
C6	H24	1.095871
C6	H23	1.097857
C7	H26	1.090843
C7	H25	1.089949
C8	C11	1.389338
C8	C10	1.395291
C9	C12	1.391270
C9	C13	1.380758
C10	H27	1.082029
C10	C12	1.379765
C11	C13	1.390619
C11	H28	1.081155
C12	H29	1.082603
C13	H30	1.082030
C14	C17	1.390067
C14	C16	1.390075
C16	C19	1.387448
C16	H32	1.082060
C17	H33	1.082089
C17	C20	1.384481
C18	H35	1.092602
C18	H34	1.092359
C18	C22	1.510329
C19	H36	1.082144
C19	C21	1.385802
C20	C21	1.387938
C20	H37	1.082172
C21	H38	1.081441
C22	H39	1.089602
C22	H40	1.089700
C22	H41	1.089723

Total SCF energy

	Value	Units
Total Energy	-1015.00413006	Eh
Nuclear Repulsion	1609.48568289	Eh
Electronic Energy	-2624.48981295	Eh
One Electron Energy	-4576.38031679	Eh
Two Electron Energy	1951.89050384	Eh
Potential Energy	-2025.69435138	Eh
Kinetic Energy	1010.69022132	Eh
Virial Ratio	2.00426828
Dispersion correction	-0.015310171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.99296	14.25567	-0.73729
y	8.02611	-7.95665	0.06945
z	6.79424	-5.51058	1.28365
μ [Debye]			3.76683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00413006	Eh
Final Single Point Energy	-1015.01944023
Nuclear Repulsion	1609.48568289	Eh
Dispersion correction	-0.015310171	Eh

Report data

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