triadimefon_CONF12_gas

Title:	triadimefon_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433070
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF12_gas
Cl	5.480140	-0.607107	0.309645
O	-0.261256	-0.503172	-0.848705
O	-2.870030	-0.225227	-1.624657
N	-1.228379	1.397119	0.137954
N	-1.184520	2.005182	1.331201
N	-1.306236	3.514899	-0.320703
C	-3.442499	-1.372637	0.410621
C	-2.569638	-0.540086	-0.507344
C	-1.213790	-0.043416	0.048383
C	-3.787958	-0.525322	1.645278
C	-4.723653	-1.773082	-0.313764
C	-2.672444	-2.630889	0.834068
C	1.057667	-0.475859	-0.504816
C	-1.303153	2.315800	-0.840784
C	1.563717	0.091317	0.657204
C	1.920261	-1.074865	-1.417220
C	-1.236796	3.272174	1.005368
C	2.929971	0.044597	0.903339
C	3.278371	-1.115467	-1.169616
C	3.781799	-0.556161	-0.003662
H	-1.030565	-0.399268	1.065890
H	-4.423526	-1.106642	2.314462
H	-2.913439	-0.216532	2.218992
H	-4.335744	0.376439	1.369833
H	-5.353275	-2.363353	0.353376
H	-4.518412	-2.375612	-1.198240
H	-5.298070	-0.903765	-0.632161
H	-3.306855	-3.245060	1.474449
H	-1.768415	-2.410703	1.403628
H	-2.386769	-3.236770	-0.026762
H	-1.349435	2.064829	-1.888059
H	0.933789	0.592919	1.379039
H	1.517669	-1.509939	-2.322312
H	-1.219807	4.051602	1.750739
H	3.322389	0.489708	1.806905
H	3.944452	-1.582630	-1.881490

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	1.727750
O2	C13	1.363291
O2	C9	1.386890
O3	C8	1.199066
N4	N5	1.339964
N4	C9	1.443391
N4	C14	1.344431
N5	C17	1.309263
N6	C17	1.349889
N6	C14	1.307032
C7	C12	1.534761
C7	C11	1.525269
C7	C10	1.536770
C7	C8	1.515812
C8	C9	1.547203
C9	H21	1.093400
C10	H23	1.090542
C10	H24	1.090464
C10	H22	1.090728
C11	H27	1.089515
C11	H26	1.089708
C11	H25	1.090834
C12	H29	1.090939
C12	H28	1.090766
C12	H30	1.090748
C13	C16	1.391171
C13	C15	1.388548
C14	H31	1.077921
C15	C18	1.389034
C15	H32	1.081416
C16	C19	1.381093
C16	H33	1.081925
C17	H34	1.078598
C18	H35	1.080994
C18	C20	1.381728
C19	H36	1.081050
C19	C20	1.387700

Total SCF energy

	Value	Units
Total Energy	-1318.08924194	Eh
Nuclear Repulsion	1679.15984361	Eh
Electronic Energy	-2997.24908556	Eh
One Electron Energy	-5136.63118344	Eh
Two Electron Energy	2139.38209789	Eh
Potential Energy	-2631.91311174	Eh
Kinetic Energy	1313.82386980	Eh
Virial Ratio	2.00324653
Dispersion correction	-0.018304316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23993	32.54622	-0.69371
y	-10.16672	8.97912	-1.18760
z	6.12474	-5.42673	0.69800
μ [Debye]			3.92034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.08924194	Eh
Final Single Point Energy	-1318.10754626
Nuclear Repulsion	1679.15984361	Eh
Dispersion correction	-0.018304316	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License