Fenoxycarb_CONF304_gas

Title:	Fenoxycarb_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351452
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_CONF304_gas
O	-1.558909	-0.559289	-0.766565
O	3.482406	-1.837276	1.026618
O	-5.923762	2.694166	0.762150
O	-4.169483	3.060926	-0.615378
N	-4.780215	0.964180	0.001144
C	-2.436384	0.229729	-0.000663
C	-3.759773	0.280173	-0.750421
C	-0.321983	-0.812641	-0.289534
C	2.254924	-1.479058	0.541335
C	0.192238	-0.288998	0.890136
C	0.471022	-1.668802	-1.053460
C	1.480069	-0.619444	1.296127
C	1.744241	-2.006061	-0.641245
C	4.562492	-1.854031	0.197504
C	-4.892248	2.314068	-0.003098
C	4.744410	-0.925875	-0.821475
C	5.524324	-2.826552	0.439372
C	-6.171852	4.094216	0.876671
C	5.892987	-0.984369	-1.596594
C	6.670081	-2.867511	-0.338574
C	6.859369	-1.951533	-1.363305
C	-5.283902	4.754624	1.909724
H	-2.589631	-0.205385	0.995537
H	-2.049109	1.246504	0.131409
H	-3.620221	0.770667	-1.714001
H	-4.104700	-0.734973	-0.950758
H	-0.386073	0.384285	1.507717
H	0.070479	-2.079202	-1.971136
H	1.877678	-0.209590	2.215258
H	2.338543	-2.684111	-1.240324
H	-5.425153	0.429561	0.555484
H	4.001554	-0.161297	-1.008645
H	5.368164	-3.540756	1.237197
H	-7.218685	4.164523	1.171744
H	-6.062883	4.580179	-0.094138
H	6.033320	-0.259216	-2.387422
H	7.415966	-3.627032	-0.144297
H	7.752762	-1.988923	-1.971550
H	-4.237986	4.736273	1.608378
H	-5.576973	5.798295	2.028739
H	-5.378229	4.270621	2.881881

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	1.349715
O1	C6	1.406811
O2	C9	1.367674
O2	C14	1.361726
O3	C15	1.339440
O3	C18	1.426465
O4	C15	1.206264
N5	C15	1.354536
N5	H31	1.004517
N5	C7	1.440145
C6	C7	1.521854
C6	H24	1.096018
C6	H23	1.097827
C7	H25	1.090204
C7	H26	1.090702
C8	C10	1.389333
C8	C11	1.394794
C9	C12	1.381683
C9	C13	1.391770
C10	C12	1.390155
C10	H27	1.081277
C11	C13	1.380127
C11	H28	1.082124
C12	H29	1.082070
C13	H30	1.082517
C14	C17	1.389035
C14	C16	1.390283
C16	C19	1.386889
C16	H32	1.082334
C17	C20	1.385510
C17	H33	1.082127
C18	H34	1.089895
C18	H35	1.091102
C18	C22	1.513867
C19	H36	1.082104
C19	C21	1.386984
C20	H37	1.082109
C20	C21	1.387415
C21	H38	1.081439
C22	H39	1.088617
C22	H40	1.090552
C22	H41	1.090067

Total SCF energy

	Value	Units
Total Energy	-1015.00385920	Eh
Nuclear Repulsion	1619.38304890	Eh
Electronic Energy	-2634.38690810	Eh
One Electron Energy	-4596.23731149	Eh
Two Electron Energy	1961.85040339	Eh
Potential Energy	-2025.68810687	Eh
Kinetic Energy	1010.68424767	Eh
Virial Ratio	2.00427395
Dispersion correction	-0.015630713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26891	10.34463	-0.92428
y	10.34346	-10.50500	-0.16155
z	2.62734	-2.19466	0.43268
μ [Debye]			2.62632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0038592	Eh
Final Single Point Energy	-1015.01948992
Nuclear Repulsion	1619.3830489	Eh
Dispersion correction	-0.015630713	Eh

Report data

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