Fenoxycarb_CONF75_gas

Title:	Fenoxycarb_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351437
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_CONF75_gas
O	-3.221606	-1.843517	-0.159954
O	2.080381	-1.262721	-1.524611
O	-1.053773	1.946385	0.558383
O	-3.107930	1.806442	-0.354103
N	-2.525736	0.557490	1.457480
C	-3.615247	-1.655716	1.180135
C	-3.753781	-0.185822	1.552265
C	-1.901844	-1.724115	-0.461823
C	0.768165	-1.423390	-1.166205
C	-1.549199	-0.924478	-1.541377
C	-0.911009	-2.409834	0.235245
C	-0.216179	-0.769837	-1.888346
C	0.419990	-2.256285	-0.113471
C	2.926059	-0.659973	-0.644652
C	-2.301020	1.463242	0.473104
C	2.492706	0.164968	0.387335
C	4.284787	-0.882239	-0.838678
C	-0.694260	2.927036	-0.415286
C	3.430798	0.762253	1.218234
C	5.206384	-0.277214	-0.001346
C	4.787001	0.547265	1.033758
C	0.666185	3.475807	-0.057317
H	-4.588657	-2.138266	1.287781
H	-2.935745	-2.158287	1.878350
H	-4.484737	0.293312	0.903267
H	-4.146056	-0.130060	2.572993
H	-2.322964	-0.400553	-2.085860
H	-1.167057	-3.080334	1.045701
H	0.061391	-0.131496	-2.717087
H	1.188242	-2.788676	0.432832
H	-1.756395	0.309983	2.055716
H	1.438074	0.351945	0.544179
H	4.606897	-1.527094	-1.645703
H	-1.438326	3.725845	-0.433856
H	-0.680614	2.471470	-1.408539
H	3.088326	1.407192	2.017149
H	6.261929	-0.457110	-0.157551
H	5.509570	1.016604	1.687305
H	1.438824	2.708757	-0.087298
H	0.941833	4.247198	-0.776462
H	0.665965	3.930490	0.933145

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	1.359100
O1	C6	1.409277
O2	C14	1.361178
O2	C9	1.369737
O3	C15	1.340270
O3	C18	1.427921
O4	C15	1.205471
N5	C15	1.356422
N5	H31	1.005501
N5	C7	1.438607
C6	H24	1.096269
C6	C7	1.522584
C6	H23	1.091773
C7	H26	1.094931
C7	H25	1.088607
C8	C10	1.388962
C8	C11	1.392073
C9	C12	1.384757
C9	C13	1.386791
C10	C12	1.386089
C10	H27	1.081513
C11	H28	1.082576
C11	C13	1.384463
C12	H29	1.082283
C13	H30	1.082635
C14	C16	1.390439
C14	C17	1.390392
C16	H32	1.082501
C16	C19	1.388222
C17	H33	1.082073
C17	C20	1.384385
C18	H35	1.092830
C18	H34	1.091822
C18	C22	1.510001
C19	C21	1.385474
C19	H36	1.082358
C20	H37	1.082099
C20	C21	1.388196
C21	H38	1.081438
C22	H41	1.089840
C22	H40	1.090044
C22	H39	1.089144

Total SCF energy

	Value	Units
Total Energy	-1014.99856902	Eh
Nuclear Repulsion	1835.78826942	Eh
Electronic Energy	-2850.78683844	Eh
One Electron Energy	-5029.03345754	Eh
Two Electron Energy	2178.24661911	Eh
Potential Energy	-2025.69916088	Eh
Kinetic Energy	1010.70059186	Eh
Virial Ratio	2.00425247
Dispersion correction	-0.022056293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36202	-1.04277	0.31924
y	8.38481	-8.47810	-0.09328
z	6.23821	-4.93247	1.30574
μ [Debye]			3.42491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99856902	Eh
Final Single Point Energy	-1015.02062531
Nuclear Repulsion	1835.78826942	Eh
Dispersion correction	-0.022056293	Eh

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