triadimefon_CONF3_gas

Title:	triadimefon_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205827
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF3_gas
Cl	5.389203	-0.456027	0.824706
O	-0.230456	-0.391926	-0.824794
O	-3.101804	-0.169962	-1.469612
N	-1.380866	1.521534	-0.099051
N	-1.404641	2.263353	1.018425
N	-1.629020	3.560512	-0.795183
C	-2.934647	-1.893041	0.198795
C	-2.513081	-0.630042	-0.531941
C	-1.252242	0.095019	-0.011082
C	-1.735605	-2.812090	0.459049
C	-3.543638	-1.443565	1.538221
C	-3.987358	-2.638144	-0.616810
C	1.058776	-0.346769	-0.381574
C	-1.521179	2.315278	-1.175210
C	1.490092	0.396269	0.709156
C	1.966222	-1.113394	-1.104116
C	-1.555704	3.475644	0.550501
C	2.828421	0.355521	1.077662
C	3.297769	-1.145403	-0.737539
C	3.726234	-0.412007	0.359606
H	-1.075737	-0.119722	1.046902
H	-2.081401	-3.714904	0.963724
H	-1.249221	-3.117731	-0.467104
H	-0.978762	-2.362787	1.103549
H	-3.857197	-2.320834	2.105779
H	-4.420801	-0.813854	1.386639
H	-2.838753	-0.891508	2.162469
H	-4.314090	-3.524637	-0.071552
H	-3.593214	-2.965784	-1.578930
H	-4.864404	-2.022649	-0.810313
H	-1.531490	1.950330	-2.188682
H	0.820702	1.029963	1.275698
H	1.621165	-1.685965	-1.954843
H	-1.614297	4.333070	1.202253
H	3.164839	0.935720	1.925469
H	3.999948	-1.744001	-1.300814

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	C20	1.727345
O2	C9	1.394019
O2	C13	1.364039
O3	C8	1.198956
N4	C9	1.435001
N4	C14	1.344558
N4	N5	1.341497
N5	C17	1.308213
N6	C17	1.350349
N6	C14	1.306391
C7	C11	1.538493
C7	C10	1.532999
C7	C12	1.525972
C7	C8	1.518835
C8	C9	1.544902
C9	H21	1.093891
C10	H24	1.090901
C10	H22	1.090571
C10	H23	1.089837
C11	H27	1.091474
C11	H25	1.090891
C11	H26	1.090380
C12	H28	1.090839
C12	H29	1.090125
C12	H30	1.088801
C13	C16	1.390410
C13	C15	1.388464
C14	H31	1.077227
C15	C18	1.388734
C15	H32	1.081952
C16	C19	1.381456
C16	H33	1.081960
C17	H34	1.078607
C18	C20	1.382307
C18	H35	1.081011
C19	C20	1.387508
C19	H36	1.081043

Total SCF energy

	Value	Units
Total Energy	-1318.08994004	Eh
Nuclear Repulsion	1681.00420256	Eh
Electronic Energy	-2999.09414260	Eh
One Electron Energy	-5140.27070590	Eh
Two Electron Energy	2141.17656330	Eh
Potential Energy	-2631.91388582	Eh
Kinetic Energy	1313.82394579	Eh
Virial Ratio	2.00324701
Dispersion correction	-0.018443822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.55803	28.26227	-0.29575
y	-14.91461	13.44751	-1.46710
z	3.21723	-2.62884	0.58840
μ [Debye]			4.08753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.08994004	Eh
Final Single Point Energy	-1318.10838386
Nuclear Repulsion	1681.00420256	Eh
Dispersion correction	-0.018443822	Eh

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