fenoxanil_CONF29_gas

Title:	fenoxanil_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400033
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_CONF29_gas
Cl	1.411866	0.098906	-2.096388
Cl	6.146172	-0.351398	0.403726
O	0.296166	-0.378561	0.472208
O	-2.705774	0.049498	2.250091
N	-2.103454	0.485239	0.101140
N	-2.980174	1.707128	-2.865204
C	-3.383957	1.010895	-0.370102
C	-4.493419	-0.078971	-0.336550
C	-3.779531	2.277360	0.405089
C	-4.081895	-1.333550	-1.098704
C	-5.827489	0.445993	-0.856982
C	-1.889435	0.039109	1.352544
C	-0.504473	-0.552934	1.624111
C	-3.152220	1.399205	-1.771187
C	-0.644761	-2.022355	1.994431
C	1.636621	-0.390978	0.542041
C	2.318562	-0.169089	-0.657631
C	2.381578	-0.595765	1.696443
C	3.698780	-0.154189	-0.704128
C	3.768243	-0.582186	1.657865
C	4.421705	-0.363921	0.460398
H	-4.617229	-0.335298	0.717447
H	-1.342096	0.420436	-0.556684
H	-4.602181	2.793242	-0.085181
H	-4.079636	2.020178	1.417876
H	-2.935707	2.963693	0.453367
H	-3.147895	-1.757520	-0.731282
H	-4.848128	-2.101069	-0.989461
H	-3.966689	-1.138915	-2.166890
H	-6.570436	-0.351129	-0.826937
H	-6.218144	1.266052	-0.256044
H	-5.757933	0.784897	-1.892589
H	-0.093975	0.016911	2.466191
H	0.321433	-2.475275	2.214497
H	-1.098647	-2.583042	1.176772
H	-1.277058	-2.124291	2.873634
H	1.897837	-0.772351	2.646909
H	4.203667	0.021189	-1.643394
H	4.331102	-0.745735	2.565820

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	1.721610
Cl2	C21	1.725443
O3	C16	1.342330
O3	C13	1.413616
O4	C12	1.213305
N5	C12	1.345678
N5	C7	1.462214
N5	H23	1.008265
N6	C14	1.149474
C7	C14	1.472252
C7	C9	1.536663
C7	C8	1.555583
C8	H22	1.091761
C8	C10	1.524532
C8	C11	1.525182
C9	H26	1.088771
C9	H24	1.087774
C9	H25	1.087172
C10	H29	1.091868
C10	H28	1.090015
C10	H27	1.089544
C11	H30	1.090081
C11	H31	1.089144
C11	H32	1.091868
C12	C13	1.530485
C13	C15	1.521846
C13	H33	1.096508
C15	H36	1.087745
C15	H34	1.089540
C15	H35	1.090389
C16	C17	1.397673
C16	C18	1.389080
C17	C19	1.381081
C18	C20	1.387268
C18	H37	1.081006
C19	H38	1.080689
C19	C21	1.386625
C20	H39	1.080713
C20	C21	1.381513

Total SCF energy

	Value	Units
Total Energy	-1762.89152311	Eh
Nuclear Repulsion	1941.52541767	Eh
Electronic Energy	-3704.41694079	Eh
One Electron Energy	-6274.69158987	Eh
Two Electron Energy	2570.27464908	Eh
Potential Energy	-3520.78519281	Eh
Kinetic Energy	1757.89366970	Eh
Virial Ratio	2.00284309
Dispersion correction	-0.021212621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.70452	47.59211	-0.11241
y	-3.47664	2.86043	-0.61621
z	9.24327	-8.07807	1.16519
μ [Debye]			3.36250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89152311	Eh
Final Single Point Energy	-1762.91273574
Nuclear Repulsion	1941.52541767	Eh
Dispersion correction	-0.021212621	Eh

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