Fenoxycarb_CONF201_gas

Title:	Fenoxycarb_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351473
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_CONF201_gas
O	-3.259923	-2.007516	-0.042286
O	2.141644	-1.921802	-1.101266
O	-1.213399	2.094214	0.138225
O	-2.303486	1.432107	2.001533
N	-3.081572	0.931713	-0.069905
C	-3.884963	-1.201314	0.933407
C	-4.221105	0.177169	0.384692
C	-1.919774	-1.923062	-0.230495
C	0.810185	-1.879772	-0.791912
C	-1.459094	-2.139535	-1.525059
C	-0.995866	-1.694167	0.785722
C	-0.103555	-2.114420	-1.806162
C	0.360619	-1.675687	0.504416
C	2.972139	-0.935222	-0.668724
C	-2.200187	1.477839	0.799432
C	2.557642	0.378804	-0.479859
C	4.299245	-1.287301	-0.456506
C	-0.222578	2.762026	0.915397
C	3.481091	1.328338	-0.068997
C	5.210280	-0.325215	-0.053548
C	4.807109	0.986717	0.148416
C	0.533885	3.687052	-0.009215
H	-4.811491	-1.711206	1.203856
H	-3.293840	-1.108145	1.846006
H	-4.903211	0.076157	-0.460112
H	-4.751585	0.738027	1.157300
H	-2.174361	-2.329739	-2.314797
H	-1.308012	-1.536582	1.808542
H	0.248138	-2.281665	-2.815768
H	1.066075	-1.505308	1.307737
H	-2.841699	0.914340	-1.045580
H	1.526439	0.661427	-0.652201
H	4.606766	-2.313319	-0.610385
H	0.446553	2.026020	1.370297
H	-0.688664	3.323858	1.726700
H	3.156432	2.350434	0.076376
H	6.241980	-0.607344	0.110382
H	5.518706	1.735135	0.469182
H	1.006695	3.146533	-0.829696
H	-0.123752	4.442966	-0.437893
H	1.315877	4.203713	0.547573

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	1.355933
O1	C6	1.411600
O2	C14	1.360204
O2	C9	1.367571
O3	C15	1.338231
O3	C18	1.425376
O4	C15	1.207398
N5	C7	1.440323
N5	C15	1.353085
N5	H31	1.004879
C6	C7	1.521281
C6	H24	1.091304
C6	H23	1.091598
C7	H26	1.092197
C7	H25	1.090489
C8	C11	1.392371
C8	C10	1.391037
C9	C12	1.385166
C9	C13	1.387165
C10	C12	1.384607
C10	H27	1.082345
C11	H28	1.080939
C11	C13	1.385470
C12	H29	1.082110
C13	H30	1.082600
C14	C16	1.390734
C14	C17	1.389319
C16	H32	1.083031
C16	C19	1.386788
C17	C20	1.384908
C17	H33	1.082109
C18	H35	1.091377
C18	H34	1.093789
C18	C22	1.510899
C19	H36	1.082228
C19	C21	1.386469
C20	H37	1.082070
C20	C21	1.387264
C21	H38	1.081384
C22	H39	1.090367
C22	H41	1.090166
C22	H40	1.089797

Total SCF energy

	Value	Units
Total Energy	-1015.00076379	Eh
Nuclear Repulsion	1816.88148152	Eh
Electronic Energy	-2831.88224531	Eh
One Electron Energy	-4991.11780313	Eh
Two Electron Energy	2159.23555782	Eh
Potential Energy	-2025.70335790	Eh
Kinetic Energy	1010.70259411	Eh
Virial Ratio	2.00425266
Dispersion correction	-0.021402371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06074	-0.19171	-0.25245
y	11.71002	-11.13500	0.57502
z	2.43923	-2.79086	-0.35162
μ [Debye]			1.82941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00076379	Eh
Final Single Point Energy	-1015.02216616
Nuclear Repulsion	1816.88148152	Eh
Dispersion correction	-0.021402371	Eh

Report data

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