Fenoxycarb_CONF99_gas

Title:	Fenoxycarb_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351420
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_CONF99_gas
O	-2.723019	-1.977162	-0.561056
O	2.386221	-1.269616	1.361496
O	-2.062156	2.664874	-0.688680
O	-3.726540	1.935274	0.653443
N	-3.202327	0.862729	-1.273072
C	-3.869165	-1.262748	-0.154432
C	-4.210647	-0.156607	-1.140192
C	-1.498306	-1.713431	-0.055875
C	1.118557	-1.399857	0.857661
C	-0.463369	-2.494688	-0.573493
C	-1.204947	-0.770225	0.922794
C	0.832278	-2.342220	-0.122495
C	0.102478	-0.616989	1.369984
C	3.383456	-0.834590	0.544680
C	-3.050766	1.833550	-0.344215
C	3.157758	-0.095789	-0.610670
C	4.682315	-1.139073	0.937053
C	-1.733791	3.705735	0.229645
C	4.240339	0.330495	-1.367016
C	5.750864	-0.702682	0.173344
C	5.538260	0.031703	-0.984973
C	-0.864668	3.217230	1.369758
H	-4.691256	-1.982437	-0.143229
H	-3.781991	-0.866228	0.858686
H	-4.369496	-0.592483	-2.127391
H	-5.156579	0.296770	-0.836949
H	-0.692115	-3.234486	-1.329446
H	-1.966959	-0.136237	1.353606
H	1.622019	-2.962156	-0.527558
H	0.324910	0.116714	2.133752
H	-2.538793	0.804519	-2.024881
H	2.150862	0.150664	-0.920805
H	4.842664	-1.714695	1.839008
H	-2.641105	4.179469	0.608218
H	-1.197252	4.440014	-0.370778
H	4.059840	0.906587	-2.265002
H	6.758562	-0.944604	0.484990
H	6.375423	0.366944	-1.581417
H	-1.408163	2.536500	2.023305
H	0.027143	2.711716	0.998843
H	-0.541789	4.066475	1.972730

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	C6	1.410454
O1	C8	1.350809
O2	C14	1.360483
O2	C9	1.370323
O3	C18	1.426372
O3	C15	1.336827
O4	C15	1.209272
N5	H31	1.004431
N5	C15	1.352124
N5	C7	1.439935
C6	H23	1.092663
C6	C7	1.520487
C6	H24	1.091437
C7	H26	1.091922
C7	H25	1.090772
C8	C11	1.390500
C8	C10	1.396204
C9	C13	1.381222
C9	C12	1.389500
C10	H27	1.082169
C10	C12	1.380343
C11	H28	1.080834
C11	C13	1.390259
C12	H29	1.082630
C13	H30	1.082191
C14	C17	1.390576
C14	C16	1.389820
C16	H32	1.082018
C16	C19	1.387717
C17	H33	1.081931
C17	C20	1.384011
C18	H34	1.091311
C18	C22	1.514553
C18	H35	1.089747
C19	C21	1.385580
C19	H36	1.082054
C20	H37	1.082176
C20	C21	1.387883
C21	H38	1.081191
C22	H39	1.088992
C22	H41	1.090433
C22	H40	1.090160

Total SCF energy

	Value	Units
Total Energy	-1015.00232855	Eh
Nuclear Repulsion	1765.64816537	Eh
Electronic Energy	-2780.65049392	Eh
One Electron Energy	-4888.71536364	Eh
Two Electron Energy	2108.06486972	Eh
Potential Energy	-2025.69345835	Eh
Kinetic Energy	1010.69112980	Eh
Virial Ratio	2.00426559
Dispersion correction	-0.019600677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60070	2.47308	-0.12761
y	8.31895	-8.08220	0.23675
z	-0.28573	-0.55142	-0.83715
μ [Debye]			2.23499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00232855	Eh
Final Single Point Energy	-1015.02192923
Nuclear Repulsion	1765.64816537	Eh
Dispersion correction	-0.019600677	Eh

Report data

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