triadimefon_CONF14_water

Title:	triadimefon_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466981
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF14_water
Cl	-5.481321	-0.321941	0.109779
O	0.272746	0.452419	-0.700054
O	3.213669	0.408788	-1.076678
N	1.493222	-1.358925	0.121581
N	1.710441	-2.026752	-1.017118
N	1.736618	-3.475591	0.609554
C	2.745458	2.197237	0.468571
C	2.502496	0.878536	-0.226223
C	1.252561	0.078706	0.202386
C	3.303242	1.849861	1.860093
C	3.773959	3.011696	-0.308140
C	1.451330	3.002993	0.619332
C	-1.056510	0.231637	-0.425892
C	1.509819	-2.267571	1.089281
C	-1.923085	0.530951	-1.469317
C	-1.545860	-0.242927	0.780852
C	1.847589	-3.297019	-0.699439
C	-3.285654	0.361768	-1.307312
C	-2.915355	-0.412196	0.941282
C	-3.775500	-0.109882	-0.098115
H	0.999466	0.262421	1.248717
H	2.594812	1.286173	2.468666
H	4.227489	1.275432	1.789664
H	3.523396	2.777100	2.390485
H	3.433521	3.231025	-1.320955
H	4.737741	2.507167	-0.372617
H	3.934864	3.963027	0.199609
H	1.021519	3.267489	-0.346936
H	1.681193	3.930153	1.145142
H	0.689830	2.489414	1.207835
H	1.357110	-2.003904	2.124056
H	-1.532174	0.897841	-2.409171
H	-0.907544	-0.487296	1.618688
H	2.030420	-4.060031	-1.438405
H	-3.955751	0.597748	-2.122351
H	-3.294501	-0.780900	1.884156
H	1.734138	-1.570267	-1.924957

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731477
O2	C13	1.375075
O2	C9	1.383509
O3	C8	1.204037
N4	C14	1.327538
N4	N5	1.337839
N4	C9	1.459873
N5	C17	1.316551
N5	H37	1.016421
N6	C17	1.325770
N6	C14	1.319427
C7	C10	1.538872
C7	C11	1.524611
C7	C8	1.510212
C7	C12	1.531907
C8	C9	1.544594
C9	H21	1.092070
C10	H22	1.090861
C10	H24	1.090668
C10	H23	1.090487
C11	H27	1.090289
C11	H25	1.090778
C11	H26	1.089763
C12	H28	1.090124
C12	H30	1.090863
C12	H29	1.090385
C13	C16	1.385967
C13	C15	1.388984
C14	H31	1.078703
C15	H32	1.082010
C15	C18	1.382557
C16	H33	1.081264
C16	C19	1.389211
C17	H34	1.077815
C18	H35	1.081205
C18	C20	1.387285
C19	H36	1.081067
C19	C20	1.382602

Solvation input


CPCM Dielectric	-0.12527071Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.54477849	Eh
Nuclear Repulsion	1701.93880687	Eh
Electronic Energy	-3020.48358535	Eh
One Electron Energy	-5160.14286508	Eh
Two Electron Energy	2139.65927973	Eh
Potential Energy	-2632.64644708	Eh
Kinetic Energy	1314.10166860	Eh
Virial Ratio	2.00338110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.34620	-25.41708	2.92913
y	17.21027	-18.59158	-1.38131
z	5.84547	-5.46385	0.38162
μ [Debye]			8.28853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54477849	Eh
Dispersion correction	-0.0190689	Eh
Final Single Point Energy	-1318.56384739	Eh
CPCM Dielectric	-0.12527071	Eh
Nuclear Repulsion	1701.93880687	Eh

Report data

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