triadimefon_CONF10_water

Title:	triadimefon_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465948
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_CONF10_water
Cl	-5.475060	0.199483	0.437047
O	0.252961	0.197203	-0.800848
O	3.216331	0.247449	-1.154753
N	1.567292	-1.505336	0.119848
N	1.816128	-2.223597	-0.980250
N	2.046766	-3.546593	0.734707
C	2.629821	2.132166	0.223657
C	2.465999	0.747110	-0.356412
C	1.248763	-0.079968	0.119827
C	3.623806	2.928759	-0.615068
C	1.293137	2.877266	0.293397
C	3.189489	1.942811	1.644993
C	-1.070972	0.165167	-0.430900
C	1.714955	-2.336888	1.143867
C	-1.929225	0.891252	-1.245617
C	-1.560040	-0.542663	0.655652
C	2.096537	-3.448308	-0.586367
C	-3.287081	0.902200	-0.981825
C	-2.922580	-0.525986	0.922288
C	-3.776399	0.191343	0.104204
H	0.976970	0.151216	1.153422
H	3.743021	3.922367	-0.182472
H	4.608532	2.462635	-0.641301
H	3.277001	3.054584	-1.641600
H	0.561950	2.386391	0.937083
H	0.850065	3.014183	-0.693313
H	1.469793	3.866378	0.716589
H	4.146121	1.419569	1.633914
H	2.506730	1.395152	2.296192
H	3.348765	2.925224	2.091340
H	1.573614	-2.019860	2.165543
H	-1.536553	1.447894	-2.086637
H	-0.923597	-1.123881	1.308300
H	2.330712	-4.239179	-1.279972
H	-3.952850	1.469400	-1.617772
H	-3.302811	-1.082323	1.767955
H	1.766581	-1.829088	-1.915872

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	1.730982
O2	C9	1.384228
O2	C13	1.375022
O3	C8	1.204163
N4	C14	1.327365
N4	N5	1.337174
N4	C9	1.460525
N5	C17	1.316697
N5	H37	1.016603
N6	C17	1.325660
N6	C14	1.319430
C7	C12	1.539246
C7	C10	1.525132
C7	C8	1.510529
C7	C11	1.531914
C8	C9	1.546779
C9	H21	1.093451
C10	H22	1.090233
C10	H24	1.090813
C10	H23	1.089791
C11	H26	1.090255
C11	H27	1.090248
C11	H25	1.090837
C12	H29	1.090940
C12	H30	1.090747
C12	H28	1.090436
C13	C16	1.385931
C13	C15	1.388366
C14	H31	1.079030
C15	H32	1.082292
C15	C18	1.383286
C16	H33	1.081121
C16	C19	1.388484
C17	H34	1.077684
C18	H35	1.081385
C18	C20	1.387159
C19	H36	1.081314
C19	C20	1.383051

Solvation input


CPCM Dielectric	-0.12512789Eh
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	-1318.54475215	Eh
Nuclear Repulsion	1700.73570215	Eh
Electronic Energy	-3019.28045430	Eh
One Electron Energy	-5157.78088728	Eh
Two Electron Energy	2138.50043298	Eh
Potential Energy	-2632.63988607	Eh
Kinetic Energy	1314.09513393	Eh
Virial Ratio	2.00338607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.36377	-24.44045	2.92332
y	15.86315	-17.56809	-1.70495
z	3.28637	-3.05257	0.23380
μ [Debye]			8.62240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54475215	Eh
Dispersion correction	-0.01922978	Eh
Final Single Point Energy	-1318.56398192	Eh
CPCM Dielectric	-0.12512789	Eh
Nuclear Repulsion	1700.73570215	Eh

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