ethalfluralin_CONF32_gas

Title:	ethalfluralin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378433
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_CONF32_gas
F	4.290261	1.254114	0.225184
F	4.382748	-0.664834	-0.746842
F	4.297120	-0.547689	1.398234
O	-1.139088	-2.922627	0.100173
O	-0.699356	2.240332	2.270237
O	0.178073	-3.077607	-1.586775
O	-0.866281	2.905181	0.234348
N	-1.881353	-0.091376	0.006791
N	-0.275777	-2.503604	-0.629743
N	-0.524856	2.126747	1.083256
C	-0.501796	-0.145365	0.127137
C	-2.496223	-0.604880	-1.210736
C	-2.674956	-0.217538	1.235914
C	0.311330	-1.213645	-0.276964
C	0.209021	0.943130	0.642762
C	2.337418	-0.044759	0.218534
C	1.693149	-1.157663	-0.289559
C	1.582381	1.003007	0.723753
C	-3.558282	0.295729	-1.789002
C	-3.751113	0.839547	1.419415
C	3.836492	0.000784	0.271392
C	-3.180323	1.720217	-2.039101
C	-4.744592	-0.206513	-2.117388
H	-2.920471	-1.602310	-1.054810
H	-1.714232	-0.696783	-1.971925
H	-3.130804	-1.214214	1.245752
H	-1.994647	-0.196530	2.087651
H	2.253965	-2.003451	-0.663581
H	2.056334	1.885527	1.133298
H	-3.337853	1.845511	1.467665
H	-4.491339	0.811179	0.622620
H	-4.272996	0.655635	2.359010
H	-3.029360	2.261887	-1.105981
H	-2.240371	1.789862	-2.590947
H	-3.947717	2.240511	-2.609539
H	-5.001435	-1.240020	-1.921805
H	-5.502761	0.396075	-2.600114

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	1.333746
F2	C21	1.333508
F3	C21	1.335205
O4	N9	1.205680
O5	N10	1.205104
O6	N9	1.204728
O7	N10	1.201322
N8	C13	1.468491
N8	C12	1.457437
N8	C11	1.385848
N9	C14	1.460528
N10	C15	1.460671
C11	C14	1.402032
C11	C15	1.398553
C12	H25	1.095155
C12	H24	1.095064
C12	C19	1.507799
C13	H27	1.090283
C13	H26	1.096019
C13	C20	1.519610
C14	C17	1.383010
C15	C18	1.377048
C16	C18	1.386773
C16	C21	1.500697
C16	C17	1.382677
C17	H28	1.081556
C18	H29	1.082220
C19	C23	1.329442
C19	C22	1.494847
C20	H31	1.087944
C20	H30	1.088612
C20	H32	1.090424
C22	H33	1.089454
C22	H35	1.088577
C22	H34	1.092197
C23	H37	1.082108
C23	H36	1.082755

Total SCF energy

	Value	Units
Total Energy	-1268.42569227	Eh
Nuclear Repulsion	2119.37421540	Eh
Electronic Energy	-3387.79990767	Eh
One Electron Energy	-5949.84847638	Eh
Two Electron Energy	2562.04856871	Eh
Potential Energy	-2532.19783722	Eh
Kinetic Energy	1263.77214495	Eh
Virial Ratio	2.00368227
Dispersion correction	-0.022027004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.02223	46.74857	-0.27366
y	4.57143	-4.43719	0.13423
z	-5.94762	5.89591	-0.05171
μ [Debye]			0.78584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42569227	Eh
Final Single Point Energy	-1268.44771928
Nuclear Repulsion	2119.3742154	Eh
Dispersion correction	-0.022027004	Eh

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