Fenoxycarb_CONF97_gas

Title:	Fenoxycarb_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351422
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_CONF97_gas
O	-2.737245	-1.928511	0.497653
O	2.457123	-1.250913	-1.199162
O	-2.126130	2.701676	0.491828
O	-3.703168	1.931883	-0.931678
N	-3.302843	0.917004	1.055632
C	-3.867018	-1.259927	-0.019022
C	-4.292253	-0.115215	0.886541
C	-1.490375	-1.678571	0.040737
C	1.168041	-1.376907	-0.752423
C	-0.478206	-2.436745	0.632455
C	-1.153040	-0.765708	-0.952280
C	0.837408	-2.290802	0.240994
C	0.174121	-0.618315	-1.339260
C	3.423082	-0.844006	-0.331081
C	-3.092261	1.859751	0.109252
C	4.731030	-1.190753	-0.650413
C	3.157407	-0.091124	0.806951
C	-1.732476	3.711099	-0.436046
C	5.769033	-0.783263	0.170021
C	4.208953	0.305369	1.620951
C	5.515974	-0.036787	1.312534
C	-0.786339	3.186212	-1.496074
H	-3.717711	-0.911047	-1.042326
H	-4.673894	-1.996283	-0.050111
H	-5.211413	0.318449	0.488185
H	-4.529842	-0.508418	1.875845
H	-0.739792	-3.154307	1.399175
H	-1.894739	-0.149417	-1.440499
H	1.608291	-2.893830	0.703968
H	0.430082	0.092828	-2.113878
H	-2.675133	0.871537	1.838936
H	4.922814	-1.776321	-1.540028
H	2.142925	0.188575	1.059013
H	-1.238115	4.465857	0.175033
H	-2.610376	4.170577	-0.893169
H	6.784390	-1.058422	-0.083832
H	3.997432	0.892171	2.505347
H	6.329101	0.274647	1.953883
H	-0.429371	4.014749	-2.108866
H	0.081984	2.703104	-1.047934
H	-1.281004	2.476332	-2.157268

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	1.351269
O1	C6	1.410796
O2	C14	1.360961
O2	C9	1.370103
O3	C18	1.426481
O3	C15	1.337390
O4	C15	1.209109
N5	H31	1.004815
N5	C15	1.352313
N5	C7	1.439792
C6	H23	1.091403
C6	H24	1.092811
C6	C7	1.520275
C7	H25	1.091608
C7	H26	1.090770
C8	C11	1.390394
C8	C10	1.396225
C9	C13	1.381201
C9	C12	1.389748
C10	H27	1.082212
C10	C12	1.380355
C11	H28	1.080875
C11	C13	1.390264
C12	H29	1.082704
C13	H30	1.082254
C14	C16	1.390300
C14	C17	1.390155
C16	H32	1.082167
C16	C19	1.384417
C17	H33	1.082100
C17	C20	1.387642
C18	H34	1.089711
C18	H35	1.091233
C18	C22	1.514708
C19	H36	1.082175
C19	C21	1.388021
C20	C21	1.385819
C20	H37	1.082236
C21	H38	1.081432
C22	H41	1.088945
C22	H39	1.090602
C22	H40	1.090049

Total SCF energy

	Value	Units
Total Energy	-1015.00239258	Eh
Nuclear Repulsion	1764.39990355	Eh
Electronic Energy	-2779.40229613	Eh
One Electron Energy	-4886.21074974	Eh
Two Electron Energy	2106.80845361	Eh
Potential Energy	-2025.68730885	Eh
Kinetic Energy	1010.68491627	Eh
Virial Ratio	2.00427183
Dispersion correction	-0.019600038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55764	2.41526	-0.14238
y	8.08357	-7.86031	0.22326
z	-0.11375	0.92595	0.81220
μ [Debye]			2.17138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00239258	Eh
Final Single Point Energy	-1015.02199262
Nuclear Repulsion	1764.39990355	Eh
Dispersion correction	-0.019600038	Eh

Report data

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