triadimefon_CONF18_water

Title:	triadimefon_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466984
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_CONF18_water
Cl	-5.355671	-0.775167	0.174578
O	0.267822	0.638841	-0.687965
O	3.199376	0.534213	-1.095125
N	1.433254	-1.220313	0.111142
N	1.755330	-1.888347	-1.004320
N	1.305913	-3.363125	0.536642
C	2.804098	2.290063	0.506026
C	2.514823	0.996956	-0.218335
C	1.249426	0.223659	0.201931
C	1.536711	3.138291	0.659757
C	3.336809	1.898261	1.895364
C	3.866723	3.081665	-0.248371
C	-1.039395	0.285102	-0.421456
C	1.148425	-2.146293	1.021015
C	-1.791911	-0.155864	-1.498434
C	-1.603318	0.400294	0.839888
C	1.681805	-3.171744	-0.720530
C	-3.127768	-0.476257	-1.319364
C	-2.936797	0.066197	1.022782
C	-3.689115	-0.367383	-0.056687
H	1.005612	0.394626	1.251843
H	1.798505	4.061158	1.179117
H	1.110570	3.411312	-0.305525
H	0.762948	2.651287	1.254973
H	3.569900	2.808354	2.449379
H	4.249470	1.305380	1.822070
H	2.609146	1.336339	2.482955
H	3.531906	3.353056	-1.250614
H	4.805564	2.534230	-0.336591
H	4.075651	4.006696	0.290945
H	0.834159	-1.887794	2.020111
H	-1.339752	-0.243809	-2.477603
H	-1.035413	0.758834	1.688901
H	1.909554	-3.935360	-1.446245
H	-3.716735	-0.815576	-2.160361
H	-3.378879	0.155737	2.005381
H	2.046174	-1.419633	-1.858233

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	1.731237
O2	C13	1.380208
O2	C9	1.388466
O3	C8	1.204784
N4	N5	1.339499
N4	C14	1.329073
N4	C9	1.458455
N5	C17	1.316454
N5	H37	1.016588
N6	C17	1.326048
N6	C14	1.319128
C7	C11	1.538684
C7	C10	1.532773
C7	C12	1.524769
C7	C8	1.510134
C8	C9	1.541376
C9	H21	1.091325
C10	H22	1.090850
C10	H23	1.089911
C10	H24	1.090946
C11	H25	1.090657
C11	H27	1.091106
C11	H26	1.090793
C12	H30	1.090961
C12	H28	1.090984
C12	H29	1.090362
C13	C16	1.386458
C13	C15	1.385862
C14	H31	1.078785
C15	H32	1.082106
C15	C18	1.385363
C16	H33	1.082539
C16	C19	1.386808
C17	H34	1.077795
C18	C20	1.386116
C18	H35	1.081340
C19	H36	1.081182
C19	C20	1.385362

Solvation input


CPCM Dielectric	-0.12232103Eh
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	-1318.54418342	Eh
Nuclear Repulsion	1709.17852986	Eh
Electronic Energy	-3027.72271329	Eh
One Electron Energy	-5174.65680667	Eh
Two Electron Energy	2146.93409338	Eh
Potential Energy	-2632.64831804	Eh
Kinetic Energy	1314.10413461	Eh
Virial Ratio	2.00337876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.73948	-25.73201	3.00747
y	18.74851	-19.86213	-1.11362
z	5.97335	-5.55592	0.41743
μ [Debye]			8.22039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54418342	Eh
Dispersion correction	-0.0193317	Eh
Final Single Point Energy	-1318.56351512	Eh
CPCM Dielectric	-0.12232103	Eh
Nuclear Repulsion	1709.17852986	Eh

Report data

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