Fenoxycarb_CONF131_gas

Title:	Fenoxycarb_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351495
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_CONF131_gas
O	-2.109622	-1.586141	-0.593229
O	3.187487	-1.134546	0.829365
O	-4.985453	3.144735	0.515589
O	-2.843669	2.497261	0.821359
N	-4.187191	1.473331	-0.692424
C	-3.083186	-0.658951	-0.178819
C	-3.194171	0.526918	-1.135776
C	-0.815184	-1.393089	-0.244705
C	1.885485	-1.225788	0.417230
C	-0.316214	-0.250399	0.371072
C	0.051878	-2.447542	-0.530314
C	1.034127	-0.172644	0.691154
C	1.389900	-2.370178	-0.197917
C	4.205033	-1.335781	-0.049294
C	-3.913283	2.384897	0.269608
C	5.434699	-1.679723	0.502018
C	4.077409	-1.178966	-1.424622
C	-4.851141	4.164083	1.506670
C	6.530845	-1.868073	-0.321884
C	5.184488	-1.378824	-2.237192
C	6.413242	-1.724608	-1.697442
C	-4.996646	3.629087	2.915281
H	-4.030172	-1.202206	-0.165325
H	-2.896560	-0.306763	0.840775
H	-2.232972	1.030767	-1.243575
H	-3.475546	0.172293	-2.127885
H	-0.946517	0.597151	0.608123
H	-0.340155	-3.339416	-1.001396
H	1.420329	0.717621	1.169719
H	2.045940	-3.205086	-0.409342
H	-5.112968	1.443645	-1.081386
H	5.520680	-1.794252	1.574694
H	3.129053	-0.899139	-1.863724
H	-5.650090	4.869996	1.281350
H	-3.899388	4.684239	1.387460
H	7.483174	-2.135732	0.116944
H	5.079031	-1.256303	-3.307271
H	7.269785	-1.878037	-2.339559
H	-5.939534	3.097411	3.042639
H	-4.178146	2.961043	3.176727
H	-4.985997	4.459865	3.621670

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	1.354366
O1	C6	1.406856
O2	C9	1.368718
O2	C14	1.359388
O3	C15	1.336940
O3	C18	1.428059
O4	C15	1.208772
N5	C15	1.353323
N5	H31	1.004607
N5	C7	1.441647
C6	H24	1.094732
C6	H23	1.091829
C6	C7	1.527864
C7	H26	1.090510
C7	H25	1.090591
C8	C11	1.394719
C8	C10	1.390645
C9	C12	1.381650
C9	C13	1.390553
C10	C12	1.389935
C10	H27	1.082505
C11	H28	1.082149
C11	C13	1.380861
C12	H29	1.082011
C13	H30	1.082664
C14	C17	1.390110
C14	C16	1.390798
C16	C19	1.384134
C16	H32	1.082194
C17	C20	1.387745
C17	H33	1.081893
C18	C22	1.513796
C18	H35	1.091149
C18	H34	1.089680
C19	H36	1.082193
C19	C21	1.388010
C20	H37	1.082221
C20	C21	1.385905
C21	H38	1.081444
C22	H41	1.090546
C22	H39	1.089925
C22	H40	1.088384

Total SCF energy

	Value	Units
Total Energy	-1015.00366257	Eh
Nuclear Repulsion	1662.71992113	Eh
Electronic Energy	-2677.72358370	Eh
One Electron Energy	-4683.12412861	Eh
Two Electron Energy	2005.40054491	Eh
Potential Energy	-2025.68247347	Eh
Kinetic Energy	1010.67881090	Eh
Virial Ratio	2.00427916
Dispersion correction	-0.016756080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26274	9.81253	-1.45021
y	8.07001	-7.72084	0.34917
z	2.94161	-3.39373	-0.45211
μ [Debye]			3.96181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00366257	Eh
Final Single Point Energy	-1015.02041865
Nuclear Repulsion	1662.71992113	Eh
Dispersion correction	-0.016756080	Eh

Report data

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