Fenoxycarb_CONF76_gas

Title:	Fenoxycarb_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351436
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_CONF76_gas
O	-2.651481	-1.981067	-0.790408
O	2.237506	0.173733	0.545722
O	-2.189463	2.514985	0.027450
O	-3.801754	1.463642	1.211521
N	-3.347059	0.898484	-0.937191
C	-3.840842	-1.443204	-0.247617
C	-4.285121	-0.192993	-0.992716
C	-1.460455	-1.448222	-0.415602
C	1.053581	-0.418286	0.202598
C	-0.507822	-1.258175	-1.412428
C	-1.133486	-1.137643	0.899585
C	0.741189	-0.743801	-1.110717
C	0.120335	-0.630202	1.203247
C	3.414011	-0.335893	0.086425
C	-3.160512	1.612201	0.198376
C	4.445217	0.568296	-0.133120
C	3.618661	-1.695821	-0.115006
C	-1.874120	3.358448	1.133057
C	5.683140	0.108603	-0.551973
C	4.861312	-2.139790	-0.541089
C	5.897912	-1.245628	-0.763221
C	-0.946472	2.695850	2.128213
H	-4.603714	-2.215761	-0.359914
H	-3.752861	-1.228680	0.819625
H	-4.448175	-0.433092	-2.044100
H	-5.246588	0.128142	-0.586700
H	-0.756896	-1.513197	-2.434664
H	-1.840050	-1.292411	1.703658
H	1.463600	-0.586456	-1.901557
H	0.372508	-0.386952	2.227035
H	-2.673825	1.001730	-1.676439
H	4.270082	1.623691	0.029815
H	2.820561	-2.404728	0.062954
H	-2.788058	3.697609	1.623787
H	-1.391822	4.227151	0.685007
H	6.483163	0.817410	-0.720401
H	5.018069	-3.199339	-0.695096
H	6.863975	-1.600778	-1.094973
H	-1.426866	1.851381	2.619049
H	-0.032081	2.347657	1.648693
H	-0.669113	3.416202	2.898826

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	1.357552
O1	C6	1.413683
O2	C9	1.367442
O2	C14	1.361924
O3	C18	1.425917
O3	C15	1.336851
O4	C15	1.208190
N5	C15	1.354143
N5	H31	1.005182
N5	C7	1.440266
C6	H23	1.091526
C6	H24	1.092139
C6	C7	1.521704
C7	H26	1.091969
C7	H25	1.090707
C8	C11	1.390354
C8	C10	1.391865
C9	C13	1.384614
C9	C12	1.388649
C10	H27	1.082608
C10	C12	1.384066
C11	H28	1.081536
C11	C13	1.386281
C12	H29	1.082619
C13	H30	1.082083
C14	C16	1.388936
C14	C17	1.389914
C16	C19	1.385355
C16	H32	1.082164
C17	C20	1.386664
C17	H33	1.082212
C18	H34	1.091388
C18	C22	1.513242
C18	H35	1.089956
C19	H36	1.082041
C19	C21	1.387334
C20	H37	1.082097
C20	C21	1.386870
C21	H38	1.081420
C22	H39	1.088497
C22	H41	1.090724
C22	H40	1.089628

Total SCF energy

	Value	Units
Total Energy	-1015.00056192	Eh
Nuclear Repulsion	1785.85662428	Eh
Electronic Energy	-2800.85718620	Eh
One Electron Energy	-4929.32502444	Eh
Two Electron Energy	2128.46783824	Eh
Potential Energy	-2025.70242334	Eh
Kinetic Energy	1010.70186142	Eh
Virial Ratio	2.00425318
Dispersion correction	-0.020699707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30323	2.47549	0.17226
y	4.05928	-4.03371	0.02558
z	2.61590	-3.24087	-0.62498
μ [Debye]			1.64908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00056192	Eh
Final Single Point Energy	-1015.02126163
Nuclear Repulsion	1785.85662428	Eh
Dispersion correction	-0.020699707	Eh

Report data

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