trifluralin_CONF4_octanol

Title:	trifluralin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378256
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
trifluralin_CONF4_octanol
F	-4.326858	0.010722	1.249216
F	-4.340446	-1.093856	-0.593684
F	-4.303532	1.057479	-0.625272
O	-0.048028	-3.483928	-0.227022
O	-0.018383	3.327272	0.548151
O	1.164954	-2.560181	1.269763
O	1.178733	2.587381	-1.058313
N	1.889110	-0.079731	-0.072273
N	0.347799	-2.519599	0.382704
N	0.368052	2.442353	-0.177089
C	2.597410	-1.104632	-0.835118
C	2.702778	0.836784	0.722406
C	0.533454	-0.057648	0.000705
C	3.590324	-0.532816	-1.842290
C	3.676416	0.121638	1.654785
C	-0.257130	-1.228625	0.083297
C	-0.238252	1.128025	-0.006079
C	-2.330973	-0.040397	0.006400
C	-1.636900	-1.236973	0.030138
C	-1.617882	1.144783	0.034214
C	2.940155	0.203273	-3.001361
C	4.378053	1.125465	2.556907
C	-3.826021	-0.018220	0.007421
H	1.870324	-1.688419	-1.402005
H	3.119679	-1.795276	-0.169200
H	2.043002	1.434736	1.351918
H	3.255395	1.529350	0.081779
H	4.155835	-1.386209	-2.225633
H	4.323308	0.106732	-1.344313
H	4.424561	-0.429979	1.081429
H	3.134559	-0.609482	2.259241
H	-2.161880	-2.182382	0.073200
H	-2.132247	2.096735	0.021544
H	2.397018	1.088993	-2.677359
H	3.689873	0.528125	-3.724021
H	2.234402	-0.441302	-3.529538
H	5.107711	0.630695	3.198448
H	4.912108	1.880436	1.976425
H	3.669969	1.645951	3.204549

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	C23	1.339302
F2	C23	1.335273
F3	C23	1.336206
O4	N9	1.207632
O5	N10	1.207637
O6	N9	1.206757
O7	N10	1.206148
N8	C11	1.460837
N8	C12	1.460675
N8	C13	1.357798
N9	C16	1.456776
N10	C17	1.457500
C11	H25	1.092337
C11	C14	1.525532
C11	H24	1.091248
C12	H26	1.090475
C12	H27	1.093360
C12	C15	1.526019
C13	C16	1.415285
C13	C17	1.414707
C14	C21	1.519208
C14	H28	1.093176
C14	H29	1.092826
C15	H30	1.092126
C15	H31	1.092480
C15	C22	1.521114
C16	C19	1.380819
C17	C20	1.380320
C18	C23	1.495213
C18	C20	1.383446
C18	C19	1.383508
C19	H32	1.082246
C20	H33	1.082102
C21	H34	1.088336
C21	H35	1.090799
C21	H36	1.092033
C22	H38	1.091859
C22	H39	1.091663
C22	H37	1.090309

Solvation input


CPCM Dielectric	-0.02243052Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.67604856	Eh
Nuclear Repulsion	2148.93960494	Eh
Electronic Energy	-3418.61565350	Eh
One Electron Energy	-6010.05332977	Eh
Two Electron Energy	2591.43767627	Eh
Potential Energy	-2534.56123962	Eh
Kinetic Energy	1264.88519106	Eh
Virial Ratio	2.00378758
Dispersion correction	-0.021467811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.49121	-52.44594	1.04527
y	2.21610	-2.30909	-0.09299
z	-1.80568	1.67012	-0.13556
μ [Debye]			2.68952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67604856	Eh
Final Single Point Energy	-1269.69751637
CPCM Dielectric	-0.02243052	Eh
Nuclear Repulsion	2148.93960494	Eh
Dispersion correction	-0.021467811	Eh

Report data

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