Fenoxycarb_CONF91_gas

Title:	Fenoxycarb_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351426
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_CONF91_gas
O	-3.113577	-1.913311	-0.019860
O	2.283996	-1.780881	1.051134
O	-1.335134	2.232109	-0.706068
O	-3.125416	2.242422	0.665406
N	-3.000135	0.832327	-1.108692
C	-4.049728	-0.915045	0.324067
C	-4.205172	0.110844	-0.789640
C	-1.801529	-1.786852	0.278251
C	0.940766	-1.760076	0.778920
C	-0.958312	-2.717226	-0.327510
C	-1.254282	-0.843345	1.144354
C	0.402908	-2.701966	-0.083658
C	0.111388	-0.835205	1.388406
C	3.096745	-0.865751	0.460005
C	-2.533824	1.810025	-0.295483
C	2.690582	-0.011905	-0.558778
C	4.408260	-0.825593	0.923520
C	-0.722032	3.271357	0.055590
C	3.607293	0.878081	-1.104233
C	5.307511	0.066668	0.368316
C	4.913742	0.927665	-0.647903
C	0.675419	3.470305	-0.480240
H	-5.002598	-1.430120	0.462104
H	-3.815536	-0.426497	1.271845
H	-4.540372	-0.390252	-1.698534
H	-4.989055	0.815525	-0.507209
H	-1.383576	-3.456928	-0.993185
H	-1.864323	-0.103967	1.643755
H	1.049198	-3.429263	-0.557547
H	0.528119	-0.100848	2.065834
H	-2.376922	0.451390	-1.799522
H	1.675272	-0.034485	-0.932317
H	4.710494	-1.497047	1.716465
H	-0.695560	2.999388	1.112947
H	-1.309296	4.189045	-0.028645
H	3.286469	1.538304	-1.899749
H	6.324655	0.090903	0.736944
H	5.618392	1.625762	-1.078639
H	0.666257	3.737006	-1.537082
H	1.162029	4.280082	0.063144
H	1.284072	2.575438	-0.352618

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	1.411099
O1	C8	1.351419
O2	C9	1.370693
O2	C14	1.359212
O3	C15	1.335512
O3	C18	1.426903
O4	C15	1.208410
N5	C7	1.440294
N5	C15	1.354492
N5	H31	1.005362
C6	C7	1.522155
C6	H24	1.091700
C6	H23	1.091933
C7	H26	1.091245
C7	H25	1.090662
C8	C10	1.394115
C8	C11	1.392774
C9	C13	1.383737
C9	C12	1.385817
C10	H27	1.082188
C10	C12	1.382974
C11	C13	1.387329
C11	H28	1.080847
C12	H29	1.082230
C13	H30	1.082522
C14	C16	1.389943
C14	C17	1.391593
C16	H32	1.082079
C16	C19	1.389228
C17	C20	1.383125
C17	H33	1.082108
C18	H34	1.092095
C18	H35	1.092761
C18	C22	1.509822
C19	C21	1.384740
C19	H36	1.082436
C20	C21	1.388910
C20	H37	1.082153
C21	H38	1.081390
C22	H41	1.089740
C22	H40	1.089860
C22	H39	1.090013

Total SCF energy

	Value	Units
Total Energy	-1015.00254809	Eh
Nuclear Repulsion	1801.03862015	Eh
Electronic Energy	-2816.04116824	Eh
One Electron Energy	-4959.34489505	Eh
Two Electron Energy	2143.30372681	Eh
Potential Energy	-2025.69827487	Eh
Kinetic Energy	1010.69572678	Eh
Virial Ratio	2.00426124
Dispersion correction	-0.020705940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13289	-0.25081	-0.11793
y	10.57043	-10.39104	0.17939
z	-3.06366	2.35726	-0.70639
μ [Debye]			1.87659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00254809	Eh
Final Single Point Energy	-1015.02325403
Nuclear Repulsion	1801.03862015	Eh
Dispersion correction	-0.020705940	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License