triflumizole_E_CONF118_octanol

Title:	triflumizole_E_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211654
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF118_octanol
Cl	-4.389294	2.092531	0.710255
F	-0.288268	-1.573681	-1.795480
F	-0.847004	-2.741013	-0.080737
F	-2.345319	-2.089452	-1.473525
O	1.042531	1.144525	-1.384933
N	2.928652	-1.396570	0.470077
N	0.833520	-0.638229	0.863597
N	4.094852	-2.885973	1.601691
C	1.848606	-0.572800	0.125164
C	2.074130	0.257208	-1.121385
C	1.232178	2.439731	-0.842027
C	-0.368619	0.034070	0.737749
C	0.049555	3.307417	-1.209881
C	-1.420416	-0.462187	-0.044784
C	-0.613397	1.138310	1.553864
C	-2.652661	0.177365	-0.052590
C	4.122208	-1.560484	-0.205952
C	0.156604	4.684299	-0.573365
C	2.977501	-2.231983	1.552368
C	-1.227899	-1.711109	-0.847329
C	-1.838539	1.777261	1.546819
C	-2.851124	1.298420	0.732090
C	4.817672	-2.479327	0.507362
H	2.174869	-0.428317	-1.968884
H	3.038739	0.771582	-1.024234
H	2.160019	2.876625	-1.235488
H	1.342657	2.395560	0.249176
H	-0.009317	3.401654	-2.297481
H	-0.872674	2.821729	-0.882029
H	0.170774	1.494958	2.208420
H	-3.463907	-0.194521	-0.662630
H	4.372434	-1.034142	-1.110286
H	1.061569	5.206715	-0.889720
H	-0.693350	5.309587	-0.847130
H	0.177060	4.619820	0.516431
H	2.163852	-2.300616	2.255278
H	-1.998097	2.640020	2.179388
H	5.799826	-2.871127	0.294807

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	C22	1.731201
F2	C20	1.341933
F3	C20	1.339196
F4	C20	1.335624
O5	C11	1.417135
O5	C10	1.385996
N6	C9	1.401450
N6	C17	1.381470
N6	C19	1.368084
N7	C12	1.383099
N7	C9	1.256966
N8	C23	1.373093
N8	C19	1.295611
C9	C10	1.514483
C10	H25	1.097492
C10	H24	1.094691
C11	C13	1.512215
C11	H26	1.098443
C11	H27	1.097671
C12	C14	1.401751
C12	C15	1.394742
C13	C18	1.520663
C13	H28	1.093261
C13	H29	1.092651
C14	C20	1.496979
C14	C16	1.388350
C15	C21	1.381767
C15	H30	1.081927
C16	C22	1.382706
C16	H31	1.081003
C17	C23	1.355271
C17	H32	1.075857
C18	H35	1.091893
C18	H33	1.091769
C18	H34	1.090117
C19	H36	1.077412
C21	C22	1.385063
C21	H37	1.081645
C23	H38	1.078570

Solvation input


CPCM Dielectric	-0.02597854Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97675835	Eh
Nuclear Repulsion	2203.89272037	Eh
Electronic Energy	-3783.86947872	Eh
One Electron Energy	-6549.83691193	Eh
Two Electron Energy	2765.96743321	Eh
Potential Energy	-3154.89754696	Eh
Kinetic Energy	1574.92078861	Eh
Virial Ratio	2.00321030
Dispersion correction	-0.020979462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75312	-22.66322	1.08990
y	26.29576	-23.89782	2.39793
z	-0.85745	0.12066	-0.73679
μ [Debye]			6.95210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97675835	Eh
Final Single Point Energy	-1579.99773781
CPCM Dielectric	-0.02597854	Eh
Nuclear Repulsion	2203.89272037	Eh
Dispersion correction	-0.020979462	Eh

Report data

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