ethalfluralin_CONF1_gas

Title:	ethalfluralin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378439
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H14F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethalfluralin_CONF1_gas
F	3.972003	1.168882	1.043011
F	3.988293	0.690646	-1.050268
F	4.235487	-0.872563	0.407544
O	0.213632	-3.606515	0.154717
O	-1.776226	1.979514	1.624738
O	-1.168543	-2.732776	-1.229352
O	-0.443390	3.232058	0.515508
N	-2.091789	-0.472028	0.240308
N	-0.317341	-2.664488	-0.379752
N	-0.850420	2.155153	0.871389
C	-0.743573	-0.271455	0.230401
C	-3.037266	0.402638	-0.437456
C	-2.685462	-1.543565	1.028062
C	0.159395	-1.333438	0.001134
C	-0.113430	0.977538	0.421755
C	2.094242	0.060322	0.182162
C	1.532067	-1.195148	0.027462
C	1.257989	1.148014	0.352350
C	-2.484732	1.094068	-1.653407
C	-3.573230	-1.019511	2.149950
C	3.580067	0.259599	0.146898
C	-1.925301	0.229329	-2.742738
C	-2.582006	2.415054	-1.769530
H	-3.491707	1.130467	0.239038
H	-3.847854	-0.255882	-0.773874
H	-3.256271	-2.211545	0.376567
H	-1.893678	-2.138072	1.483596
H	2.152725	-2.068301	-0.120421
H	1.667503	2.138232	0.496429
H	-3.017792	-0.360161	2.814620
H	-4.436603	-0.471361	1.774512
H	-3.951509	-1.858295	2.734448
H	-2.606558	-0.587931	-2.984267
H	-1.752638	0.808314	-3.648189
H	-0.978196	-0.232874	-2.463483
H	-2.998730	3.032754	-0.984406
H	-2.252191	2.930361	-2.661942

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.335450
F2	C21	1.336285
F3	C21	1.333905
O4	N9	1.206236
O5	N10	1.206441
O6	N9	1.204586
O7	N10	1.205010
N8	C13	1.456432
N8	C12	1.455449
N8	C11	1.363090
N9	C14	1.464256
N10	C15	1.460172
C11	C14	1.412700
C11	C15	1.411977
C12	H25	1.097214
C12	H24	1.092655
C12	C19	1.503963
C13	H27	1.089895
C13	H26	1.093831
C13	C20	1.523613
C14	C17	1.379872
C15	C18	1.383716
C16	C21	1.499544
C16	C18	1.382518
C16	C17	1.384261
C17	H28	1.081426
C18	H29	1.081199
C19	C23	1.329643
C19	C22	1.499126
C20	H30	1.088595
C20	H31	1.089420
C20	H32	1.090088
C22	H34	1.088521
C22	H33	1.091037
C22	H35	1.090240
C23	H36	1.082419
C23	H37	1.081997

Total SCF energy

	Value	Units
Total Energy	-1268.42796393	Eh
Nuclear Repulsion	2158.78148388	Eh
Electronic Energy	-3427.20944781	Eh
One Electron Energy	-6029.08072253	Eh
Two Electron Energy	2601.87127473	Eh
Potential Energy	-2532.18705686	Eh
Kinetic Energy	1263.75909293	Eh
Virial Ratio	2.00369443
Dispersion correction	-0.022472536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19483	39.47465	-0.72018
y	-1.11922	0.98367	-0.13555
z	-4.03833	3.95341	-0.08493
μ [Debye]			1.87517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42796393	Eh
Final Single Point Energy	-1268.45043646
Nuclear Repulsion	2158.78148388	Eh
Dispersion correction	-0.022472536	Eh

Report data

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