Fenoxycarb_CONF317_gas

Title:	Fenoxycarb_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351450
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_CONF317_gas
O	-1.897461	-0.974631	0.572383
O	3.145095	-2.915741	-0.435665
O	-5.148531	3.537801	-0.402258
O	-3.983736	2.884754	1.419697
N	-4.513915	1.427310	-0.239107
C	-2.413394	0.175107	-0.050847
C	-3.875718	0.282353	0.354316
C	-0.637117	-1.366290	0.293652
C	1.925884	-2.352696	-0.179111
C	-0.199190	-2.529714	0.923105
C	0.225401	-0.696493	-0.567665
C	1.073928	-3.014271	0.695063
C	1.499097	-1.195625	-0.807948
C	4.275461	-2.159383	-0.384941
C	-4.499199	2.645049	0.356018
C	4.419970	-1.061634	0.455740
C	5.329031	-2.563639	-1.195399
C	-5.247565	4.868547	0.102657
C	5.623888	-0.372751	0.472317
C	6.527501	-1.870180	-1.161236
C	6.681393	-0.767932	-0.332669
C	-3.987751	5.676285	-0.125471
H	-1.873727	1.075625	0.265584
H	-2.335986	0.102447	-1.143611
H	-4.410175	-0.616358	0.042821
H	-3.954694	0.346138	1.439113
H	-0.867805	-3.048174	1.597660
H	-0.073374	0.213436	-1.069618
H	1.409278	-3.917909	1.186824
H	2.154117	-0.672121	-1.492576
H	-4.954180	1.337458	-1.137762
H	3.607245	-0.746657	1.097014
H	5.201663	-3.421749	-1.842264
H	-5.508418	4.852757	1.162265
H	-6.084688	5.305115	-0.441957
H	5.733074	0.480214	1.129309
H	7.344071	-2.191694	-1.794356
H	7.616390	-0.224946	-0.312378
H	-3.718263	5.702449	-1.181542
H	-4.152843	6.704048	0.200104
H	-3.148342	5.279310	0.442415

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	1.348909
O1	C6	1.405880
O2	C14	1.361021
O2	C9	1.367229
O3	C15	1.339261
O3	C18	1.426756
O4	C15	1.206057
N5	C15	1.355463
N5	H31	1.004733
N5	C7	1.438879
C6	H23	1.096495
C6	H24	1.097909
C6	C7	1.521200
C7	H26	1.089537
C7	H25	1.091034
C8	C10	1.393394
C8	C11	1.390839
C9	C13	1.384340
C9	C12	1.388413
C10	C12	1.381169
C10	H27	1.082068
C11	C13	1.388946
C11	H28	1.081293
C12	H29	1.082058
C13	H30	1.082508
C14	C17	1.389343
C14	C16	1.390209
C16	C19	1.387175
C16	H32	1.082111
C17	C20	1.385057
C17	H33	1.082132
C18	H34	1.091358
C18	C22	1.513808
C18	H35	1.089941
C19	H36	1.082178
C19	C21	1.386538
C20	H37	1.082127
C20	C21	1.387500
C21	H38	1.081418
C22	H39	1.090227
C22	H40	1.090666
C22	H41	1.088435

Total SCF energy

	Value	Units
Total Energy	-1015.00333708	Eh
Nuclear Repulsion	1624.62869902	Eh
Electronic Energy	-2639.63203610	Eh
One Electron Energy	-4606.66832542	Eh
Two Electron Energy	1967.03628932	Eh
Potential Energy	-2025.69527670	Eh
Kinetic Energy	1010.69193963	Eh
Virial Ratio	2.00426579
Dispersion correction	-0.015585923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86376	7.21256	-0.65120
y	15.49259	-14.92796	0.56464
z	-1.68742	0.76937	-0.91805
μ [Debye]			3.20073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00333708	Eh
Final Single Point Energy	-1015.018923
Nuclear Repulsion	1624.62869902	Eh
Dispersion correction	-0.015585923	Eh

Report data

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