triadimenol_RS_CONF31_water

Title:	triadimenol_RS_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205670
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF31_water
Cl	-5.630613	0.204707	0.320420
O	2.015522	-2.426335	-0.775889
O	0.040739	-0.722245	-0.824393
N	1.215820	1.057608	0.079448
N	1.494072	1.767723	-1.018430
N	1.271807	3.118670	0.760475
C	3.593630	-1.076101	0.388664
C	2.348814	-1.081264	-0.527457
C	1.093911	-0.379438	0.039125
C	3.339459	-1.828845	1.696261
C	4.726973	-1.769812	-0.376289
C	4.064800	0.344369	0.714915
C	1.082193	1.877440	1.125824
C	-1.250976	-0.475564	-0.479155
C	1.517480	2.990043	-0.559409
C	-2.183697	-0.633575	-1.500881
C	-1.676713	-0.107552	0.790979
C	-3.529433	-0.431134	-1.257879
C	-3.028295	0.101082	1.033298
C	-3.946180	-0.059359	0.012278
H	2.616333	-0.567901	-1.461605
H	0.901074	-0.715700	1.062127
H	4.246267	-1.829925	2.303794
H	2.558644	-1.365006	2.302756
H	3.060203	-2.869136	1.530348
H	5.640212	-1.757979	0.221275
H	4.945431	-1.255397	-1.315264
H	4.501332	-2.809765	-0.607642
H	4.136375	0.972953	-0.174774
H	5.061504	0.299981	1.157619
H	3.431525	0.849809	1.443072
H	1.383533	-2.460535	-1.500764
H	0.866622	1.532381	2.125375
H	1.718539	3.830142	-1.205001
H	-1.853320	-0.919783	-2.490863
H	-0.996522	0.008525	1.621887
H	-4.243834	-0.560213	-2.059207
H	-3.348598	0.386383	2.025659

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	1.732627
O2	C8	1.407842
O2	H32	0.962301
O3	C9	1.404404
O3	C14	1.359621
N4	C9	1.442771
N4	N5	1.336796
N4	C13	1.335995
N5	C15	1.305877
N6	C15	1.348701
N6	C13	1.307702
C7	C8	1.545597
C7	C11	1.533250
C7	C12	1.531723
C7	C10	1.530045
C8	C9	1.545431
C8	H21	1.098972
C9	H22	1.093980
C10	H24	1.092087
C10	H23	1.091512
C10	H25	1.089824
C11	H27	1.092713
C11	H26	1.091434
C11	H28	1.089009
C12	H29	1.091690
C12	H30	1.091502
C12	H31	1.089367
C13	H33	1.079184
C14	C16	1.392430
C14	C17	1.389217
C15	H34	1.078416
C16	C18	1.382403
C16	H35	1.082187
C17	C19	1.388892
C17	H36	1.080066
C18	C20	1.387513
C18	H37	1.081276
C19	C20	1.382294
C19	H38	1.081097

Solvation input


CPCM Dielectric	-0.03194723Eh
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	-1319.31962782	Eh
Nuclear Repulsion	1727.30092037	Eh
Electronic Energy	-3046.62054818	Eh
One Electron Energy	-5234.85738188	Eh
Two Electron Energy	2188.23683370	Eh
Potential Energy	-2634.27206079	Eh
Kinetic Energy	1314.95243298	Eh
Virial Ratio	2.00332118
Dispersion correction	-0.020272553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.20824	-39.53991	0.66834
y	-8.97286	8.19308	-0.77978
z	4.13769	-3.68486	0.45283
μ [Debye]			2.85292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31962782	Eh
CPCM Dielectric	-0.03194723	Eh
Nuclear Repulsion	1727.30092037	Eh
Dispersion correction	-0.020272553	Eh

Report data

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