Fenoxycarb_CONF101_gas

Title:	Fenoxycarb_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351513
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_CONF101_gas
O	-2.818172	-2.135743	0.622605
O	2.070775	-0.496638	-1.310693
O	-1.802826	1.985727	-0.744680
O	-2.765180	1.843882	1.294039
N	-3.460708	0.556494	-0.440544
C	-3.666127	-1.227557	1.298148
C	-4.354526	-0.258635	0.343197
C	-1.595256	-1.708704	0.215241
C	0.898786	-0.926081	-0.753999
C	-1.158242	-2.130989	-1.035145
C	-0.755399	-0.915004	0.991130
C	0.085009	-1.751615	-1.513414
C	0.477600	-0.514276	0.502672
C	3.210930	-0.470736	-0.565811
C	-2.676631	1.498099	0.139401
C	3.521105	-1.453395	0.367379
C	4.098373	0.568526	-0.810908
C	-0.841332	2.923517	-0.266508
C	4.723722	-1.382332	1.053843
C	5.299703	0.622314	-0.122340
C	5.617188	-0.348064	0.816464
C	-1.392689	4.330578	-0.179991
H	-4.427073	-1.835982	1.789968
H	-3.142584	-0.674982	2.080913
H	-4.979571	-0.815942	-0.355238
H	-5.021987	0.379510	0.926269
H	-1.799531	-2.765842	-1.633202
H	-1.051907	-0.581805	1.976121
H	0.418230	-2.080147	-2.489192
H	1.107983	0.121100	1.112045
H	-3.188969	0.225289	-1.350476
H	2.834826	-2.269026	0.555247
H	3.843529	1.322869	-1.543719
H	-0.027716	2.871878	-0.989723
H	-0.448353	2.601645	0.699678
H	4.964052	-2.149394	1.778208
H	5.988065	1.433647	-0.319041
H	6.553350	-0.301087	1.355827
H	-1.800145	4.656308	-1.137037
H	-2.170932	4.408406	0.576634
H	-0.591619	5.019058	0.091989

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	1.414280
O1	C8	1.357877
O2	C9	1.366707
O2	C14	1.362158
O3	C18	1.425682
O3	C15	1.335259
O4	C15	1.208551
N5	H31	1.005741
N5	C15	1.355630
N5	C7	1.441387
C6	H24	1.091860
C6	H23	1.091378
C6	C7	1.524675
C7	H25	1.090451
C7	H26	1.092111
C8	C11	1.391878
C8	C10	1.390241
C9	C12	1.385803
C9	C13	1.387877
C10	H27	1.082572
C10	C12	1.385041
C11	C13	1.385446
C11	H28	1.081270
C12	H29	1.082179
C13	H30	1.082784
C14	C16	1.390205
C14	C17	1.388414
C16	C19	1.386568
C16	H32	1.082371
C17	C20	1.385717
C17	H33	1.082123
C18	C22	1.513704
C18	H34	1.089806
C18	H35	1.091581
C19	C21	1.387206
C19	H36	1.082057
C20	C21	1.387005
C20	H37	1.082033
C21	H38	1.081443
C22	H40	1.088210
C22	H39	1.089980
C22	H41	1.090730

Total SCF energy

	Value	Units
Total Energy	-1014.99984924	Eh
Nuclear Repulsion	1800.98455955	Eh
Electronic Energy	-2815.98440879	Eh
One Electron Energy	-4959.58601258	Eh
Two Electron Energy	2143.60160379	Eh
Potential Energy	-2025.69768247	Eh
Kinetic Energy	1010.69783323	Eh
Virial Ratio	2.00425648
Dispersion correction	-0.020764310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94848	2.87834	-0.07014
y	9.06469	-9.08255	-0.01786
z	2.89684	-3.12826	-0.23142
μ [Debye]			0.61631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99984924	Eh
Final Single Point Energy	-1015.02061355
Nuclear Repulsion	1800.98455955	Eh
Dispersion correction	-0.020764310	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License