Fenoxycarb_0b

Title:	Fenoxycarb_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285327
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
Fenoxycarb_0b
C	-6.166900	3.267290	-0.187406
C	-5.078180	2.325044	-0.618323
O	-5.146479	1.153267	0.267987
C	-4.283180	0.208535	0.135103
O	-3.431050	0.250963	-0.814777
N	-4.343067	-0.771058	1.023817
C	-3.682668	-2.075819	0.908596
C	-2.171495	-2.029925	0.977480
O	-1.696788	-1.431778	-0.229310
C	-0.301261	-1.297671	-0.334576
C	0.402663	-2.246514	-1.054907
C	1.770319	-2.115693	-1.181655
C	2.428015	-1.038493	-0.588635
O	3.767282	-0.995894	-0.764640
C	4.489392	0.056119	-0.217641
C	5.044302	-0.090659	1.040748
C	5.808396	0.942644	1.562347
C	6.010158	2.102231	0.828184
C	5.451133	2.229194	-0.435215
C	4.686057	1.202161	-0.967112
C	1.708224	-0.088473	0.129503
C	0.333827	-0.223713	0.253454
H	-6.142733	4.145854	-0.831479
H	-6.022458	3.594610	0.840925
H	-7.148022	2.804571	-0.280027
H	-4.083332	2.754837	-0.513970
H	-5.210432	1.968146	-1.637943
H	-5.054196	-0.658356	1.727931
H	-3.994190	-2.560566	-0.019066
H	-4.052998	-2.678879	1.734215
H	-1.782128	-3.047354	1.048477
H	-1.825474	-1.457710	1.841917
H	-0.119383	-3.073434	-1.518590
H	2.350707	-2.836669	-1.740727
H	4.884548	-1.008065	1.592130
H	6.253566	0.836344	2.542996
H	6.611687	2.903435	1.236642
H	5.617499	3.127781	-1.014895
H	4.251572	1.276175	-1.955568
H	2.213775	0.750899	0.585128
H	-0.234023	0.514911	0.806373
H	-2.665889	-0.425593	-0.692687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.502940
C1	H23	1.089628
C1	H24	1.088791
C1	H25	1.088709
C2	O3	1.470806
C2	H26	1.088731
C2	H27	1.088344
O3	C4	1.286648
C4	N6	1.324010
C4	O5	1.276792
O5	H42	1.028642
N6	C7	1.466903
N6	H28	1.007066
C7	C8	1.513438
C7	H29	1.092054
C7	H30	1.087415
C8	O9	1.428100
C8	H32	1.092892
C8	H31	1.091700
O9	C10	1.405902
C10	C11	1.383723
C10	C22	1.379312
C11	C12	1.379733
C11	H33	1.082280
C12	C13	1.394488
C12	H34	1.081304
C13	C21	1.391531
C13	O14	1.351454
O14	C15	1.388302
C15	C20	1.383400
C15	C16	1.383117
C16	C17	1.386946
C16	H35	1.082209
C17	C18	1.387208
C17	H36	1.082196
C18	C19	1.387374
C18	H37	1.081944
C19	C20	1.386742
C19	H38	1.082204
C20	H39	1.082266
C21	C22	1.386586
C21	H40	1.080612
C22	H41	1.083392

Total SCF energy

	Value	Units
Total Energy	-1015.37040500	Eh
Nuclear Repulsion	1687.06649217	Eh
Electronic Energy	-2702.43689717	Eh
One Electron Energy	-4712.19929568	Eh
Two Electron Energy	2009.76239851	Eh
Potential Energy	-2025.64102425	Eh
Kinetic Energy	1010.27061924	Eh
Virial Ratio	2.00504794
Dispersion correction	-0.017156986	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29140	10.79915	-5.49225
y	6.89782	-6.94018	-0.04236
z	3.72225	-2.63944	1.08281
μ [Debye]			14.22932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.370405	Eh
Final Single Point Energy	-1015.39048619
Nuclear Repulsion	1687.06649217	Eh
Zero point vibrational energy	0.35117155	Eh
Dispersion correction	-0.017156986	Eh


Total enthalpy	-1015.01805478	Eh
Final Gibbs free energy	-1015.08736981	Eh

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