triadimefon_CONF4_water

Title:	triadimefon_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205799
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_CONF4_water
Cl	5.441566	-0.549343	0.060004
O	-0.360175	-0.391649	-0.747105
O	-3.339026	0.161941	-0.882977
N	-1.272367	1.558043	0.142120
N	-1.328409	2.301666	1.252891
N	-1.436608	3.596277	-0.576829
C	-2.989838	-1.834936	0.407762
C	-2.618974	-0.479328	-0.161822
C	-1.239455	0.120710	0.206078
C	-2.025399	-2.908064	-0.116097
C	-2.907833	-1.772557	1.939906
C	-4.415319	-2.185781	-0.008396
C	0.983068	-0.381142	-0.489231
C	-1.348305	2.341214	-0.938413
C	1.772181	-1.058872	-1.411662
C	1.566922	0.246617	0.602108
C	-1.423762	3.510568	0.768611
C	3.143638	-1.111768	-1.245449
C	2.944534	0.189743	0.768686
C	3.723726	-0.485785	-0.151747
H	-0.955097	-0.142857	1.227477
H	-2.020943	-2.950231	-1.205801
H	-1.001078	-2.766153	0.226345
H	-2.353953	-3.881439	0.251407
H	-3.499901	-0.951583	2.348482
H	-1.885945	-1.673218	2.307252
H	-3.302989	-2.701268	2.354426
H	-4.677592	-3.163964	0.396701
H	-4.526808	-2.238764	-1.091376
H	-5.140907	-1.467106	0.373927
H	-1.316711	1.973860	-1.950668
H	1.312486	-1.547725	-2.260104
H	0.993676	0.793047	1.337719
H	-1.481758	4.372714	1.413188
H	3.750884	-1.643229	-1.964834
H	3.393981	0.681132	1.619998

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	1.732008
O2	C9	1.394347
O2	C13	1.367813
O3	C8	1.204062
N4	C9	1.439132
N4	N5	1.337882
N4	C14	1.336666
N5	C17	1.305781
N6	C17	1.348228
N6	C14	1.309093
C7	C11	1.535605
C7	C10	1.534984
C7	C12	1.525869
C7	C8	1.516456
C8	C9	1.548699
C9	H21	1.092512
C10	H24	1.091085
C10	H22	1.090529
C10	H23	1.089330
C11	H25	1.091548
C11	H27	1.091091
C11	H26	1.090443
C12	H28	1.090749
C12	H30	1.090478
C12	H29	1.089992
C13	C15	1.390286
C13	C16	1.387800
C14	H31	1.077315
C15	C18	1.382505
C15	H32	1.081735
C16	C19	1.388812
C16	H33	1.080889
C17	H34	1.078025
C18	C20	1.387278
C18	H35	1.081070
C19	C20	1.382272
C19	H36	1.080832

Solvation input


CPCM Dielectric	-0.02815832Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1318.10324477	Eh
Nuclear Repulsion	1681.42337085	Eh
Electronic Energy	-2999.52661562	Eh
One Electron Energy	-5141.15612207	Eh
Two Electron Energy	2141.62950645	Eh
Potential Energy	-2631.93392617	Eh
Kinetic Energy	1313.83068140	Eh
Virial Ratio	2.00325199
Dispersion correction	-0.018405255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51262	28.44075	-0.07186
y	-15.18465	12.95464	-2.23001
z	5.18546	-4.43495	0.75051
μ [Debye]			5.98342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10324477	Eh
Final Single Point Energy	-1318.12165003
CPCM Dielectric	-0.02815832	Eh
Nuclear Repulsion	1681.42337085	Eh
Dispersion correction	-0.018405255	Eh

Report data

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