fenoxanil_CONF5_gas

Title:	fenoxanil_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400022
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF5_gas
Cl	1.776445	-2.492041	-1.632600
Cl	3.893045	2.367639	-0.757721
O	0.337303	-2.025708	0.771355
O	-2.130599	-0.278192	2.581906
N	-1.915133	-0.551025	0.344017
N	-1.850478	2.786335	1.066296
C	-2.727077	0.585317	-0.062158
C	-2.542065	0.774932	-1.594383
C	-4.195520	0.362162	0.311195
C	-1.095653	1.078149	-1.983533
C	-3.462162	1.850600	-2.160727
C	-1.618556	-0.828778	1.633686
C	-0.578316	-1.933047	1.844952
C	-2.233191	1.803093	0.610574
C	-1.256174	-3.284243	1.976445
C	1.150790	-0.982625	0.507293
C	1.923383	-1.083548	-0.651941
C	1.246922	0.176673	1.268358
C	2.773422	-0.065220	-1.038584
C	2.088569	1.208326	0.880276
C	2.849674	1.084018	-0.266663
H	-2.834242	-0.185570	-2.037439
H	-1.405936	-1.034170	-0.378048
H	-4.591992	-0.474250	-0.265403
H	-4.290461	0.137040	1.369729
H	-4.795942	1.245067	0.103084
H	-1.009612	1.118920	-3.069118
H	-0.773998	2.043163	-1.590811
H	-0.376580	0.334744	-1.639322
H	-3.272874	1.968849	-3.227379
H	-4.516874	1.606352	-2.047991
H	-3.282578	2.818383	-1.689460
H	-0.058896	-1.698235	2.780942
H	-0.520801	-4.060834	2.181536
H	-1.794188	-3.550801	1.066824
H	-1.966273	-3.259493	2.801174
H	0.660005	0.314836	2.165996
H	3.360443	-0.166958	-1.940206
H	2.134856	2.109421	1.474645

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.722537
Cl2	C21	1.725527
O3	C16	1.348893
O3	C13	1.414056
O4	C12	1.210146
N5	H23	1.007020
N5	C12	1.352165
N5	C7	1.454477
N6	C14	1.149311
C7	C9	1.531508
C7	C8	1.554959
C7	C14	1.476303
C8	C11	1.524594
C8	H22	1.097374
C8	C10	1.528230
C9	H26	1.087813
C9	H24	1.090523
C9	H25	1.086365
C10	H28	1.090387
C10	H27	1.089752
C10	H29	1.090045
C11	H32	1.091305
C11	H31	1.088478
C11	H30	1.089752
C12	C13	1.531712
C13	C15	1.517403
C13	H33	1.095907
C15	H34	1.089004
C15	H35	1.089919
C15	H36	1.088591
C16	C18	1.390120
C16	C17	1.396749
C17	C19	1.381684
C18	C20	1.386826
C18	H37	1.081348
C19	H38	1.080679
C19	C21	1.386515
C20	H39	1.080458
C20	C21	1.382101

Total SCF energy

	Value	Units
Total Energy	-1762.89058108	Eh
Nuclear Repulsion	2045.71857584	Eh
Electronic Energy	-3808.60915691	Eh
One Electron Energy	-6483.18674666	Eh
Two Electron Energy	2674.57758975	Eh
Potential Energy	-3520.79582153	Eh
Kinetic Energy	1757.90524045	Eh
Virial Ratio	2.00283596
Dispersion correction	-0.024423217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08392	34.40545	-0.67847
y	-0.46761	-0.87816	-1.34577
z	-0.43182	-0.58577	-1.01759
μ [Debye]			4.62225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89058108	Eh
Final Single Point Energy	-1762.91500429
Nuclear Repulsion	2045.71857584	Eh
Dispersion correction	-0.024423217	Eh

Report data

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