Fenoxycarb_CONF157_gas

Title:	Fenoxycarb_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351486
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_CONF157_gas
O	-1.631784	-0.277610	0.981645
O	3.224364	-1.017083	-1.499465
O	-4.477530	3.203729	0.212946
O	-5.574868	1.230119	0.231771
N	-3.458060	1.403001	-0.568912
C	-2.844106	-0.765819	0.449036
C	-3.285859	-0.007454	-0.795647
C	-0.471038	-0.516040	0.333932
C	2.029060	-0.868403	-0.851968
C	0.633207	0.218615	0.769189
C	-0.304618	-1.431983	-0.698968
C	1.870558	0.048951	0.181443
C	0.944995	-1.608563	-1.281353
C	4.334109	-1.370425	-0.793744
C	-4.591443	1.888785	-0.008798
C	4.284748	-2.044316	0.420877
C	5.559443	-1.053982	-1.368831
C	-5.596674	3.863540	0.801865
C	5.469629	-2.390482	1.054670
C	6.732449	-1.413376	-0.727106
C	6.696518	-2.078629	0.490559
C	-5.672162	3.657625	2.300180
H	-2.793969	-1.841030	0.240461
H	-3.584495	-0.628921	1.236980
H	-2.566858	-0.132309	-1.606907
H	-4.228383	-0.431974	-1.142704
H	0.505023	0.931362	1.573396
H	-1.127664	-2.030725	-1.063907
H	2.714451	0.633870	0.524783
H	1.070219	-2.323217	-2.084139
H	-2.652023	2.002095	-0.618419
H	3.336102	-2.304425	0.871555
H	5.582475	-0.530787	-2.315807
H	-6.522414	3.542581	0.320922
H	-5.445432	4.917474	0.568626
H	5.425820	-2.916189	1.999545
H	7.682656	-1.164021	-1.180997
H	7.614709	-2.353220	0.991550
H	-5.875021	2.618348	2.552300
H	-4.747835	3.964221	2.790193
H	-6.481601	4.263319	2.709593

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	1.350449
O1	C6	1.411292
O2	C14	1.361773
O2	C9	1.367520
O3	C15	1.338366
O3	C18	1.426415
O4	C15	1.207824
N5	C15	1.354353
N5	C7	1.438904
N5	H31	1.005515
C6	H23	1.096401
C6	H24	1.089850
C6	C7	1.522990
C7	H25	1.091189
C7	H26	1.090421
C8	C10	1.395895
C8	C11	1.390514
C9	C12	1.390899
C9	C13	1.381088
C10	C12	1.380315
C10	H27	1.082215
C11	C13	1.389923
C11	H28	1.081239
C12	H29	1.082667
C13	H30	1.082071
C14	C17	1.390074
C14	C16	1.389917
C16	C19	1.387612
C16	H32	1.081987
C17	H33	1.082140
C17	C20	1.384528
C18	C22	1.514281
C18	H35	1.089978
C18	H34	1.091474
C19	C21	1.385904
C19	H36	1.082163
C20	C21	1.388006
C20	H37	1.082168
C21	H38	1.081419
C22	H40	1.090181
C22	H41	1.090723
C22	H39	1.088491

Total SCF energy

	Value	Units
Total Energy	-1015.00299407	Eh
Nuclear Repulsion	1659.80411490	Eh
Electronic Energy	-2674.80710897	Eh
One Electron Energy	-4676.87664158	Eh
Two Electron Energy	2002.06953261	Eh
Potential Energy	-2025.69613820	Eh
Kinetic Energy	1010.69314413	Eh
Virial Ratio	2.00426425
Dispersion correction	-0.016723059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.11446	11.37266	0.25820
y	5.55303	-5.32041	0.23262
z	5.93435	-5.87399	0.06036
μ [Debye]			0.89657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00299407	Eh
Final Single Point Energy	-1015.01971713
Nuclear Repulsion	1659.8041149	Eh
Dispersion correction	-0.016723059	Eh

Report data

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