triadimefon_CONF31_water

Title:	triadimefon_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433059
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF31_water
Cl	5.168636	-2.170846	0.195197
O	0.322358	1.065490	-0.415226
O	-1.140951	-0.908627	-1.375228
N	-1.739545	1.903857	0.040793
N	-1.939582	2.828574	0.987393
N	-3.141004	3.299267	-0.849979
C	-2.673132	-1.144995	0.451798
C	-1.554409	-0.476969	-0.329324
C	-0.872395	0.783212	0.252606
C	-1.986767	-2.242888	1.284422
C	-3.424831	-0.205766	1.395785
C	-3.659909	-1.777349	-0.528520
C	1.404020	0.261161	-0.222733
C	-2.463804	2.200934	-1.047244
C	1.487780	-0.725556	0.750648
C	2.485838	0.496520	-1.066145
C	-2.783842	3.636252	0.407624
C	2.650281	-1.474885	0.877273
C	3.643399	-0.247890	-0.937849
C	3.719856	-1.234292	0.035456
H	-0.731702	0.692794	1.333677
H	-2.748522	-2.811097	1.819349
H	-1.426280	-2.938803	0.659775
H	-1.310633	-1.832230	2.036241
H	-4.155078	-0.790934	1.955829
H	-3.979257	0.568745	0.864051
H	-2.779981	0.272007	2.133992
H	-4.455414	-2.274840	0.026617
H	-3.189239	-2.521035	-1.169345
H	-4.125398	-1.022996	-1.165590
H	-2.459307	1.610128	-1.950177
H	0.679371	-0.936600	1.437042
H	2.420968	1.265241	-1.825059
H	-3.162975	4.511229	0.910479
H	2.704692	-2.240616	1.638533
H	4.477940	-0.057136	-1.598285

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	1.732517
O2	C13	1.361614
O2	C9	1.397539
O3	C8	1.204654
N4	C14	1.340384
N4	N5	1.338345
N4	C9	1.432710
N5	C17	1.304320
N6	C17	1.350070
N6	C14	1.305316
C7	C8	1.519194
C7	C10	1.539392
C7	C11	1.529155
C7	C12	1.527948
C8	C9	1.546558
C9	H21	1.093931
C10	H22	1.090541
C10	H24	1.091343
C10	H23	1.090242
C11	H27	1.090435
C11	H25	1.090565
C11	H26	1.090870
C12	H29	1.088695
C12	H30	1.091598
C12	H28	1.090185
C13	C15	1.388559
C13	C16	1.391786
C14	H31	1.079055
C15	C18	1.388862
C15	H32	1.081296
C16	C19	1.382228
C16	H33	1.082169
C17	H34	1.078049
C18	H35	1.081120
C18	C20	1.382220
C19	H36	1.081213
C19	C20	1.387861

Solvation input


CPCM Dielectric	-0.03065046Eh
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	-1318.10188641	Eh
Nuclear Repulsion	1689.20332946	Eh
Electronic Energy	-3007.30521587	Eh
One Electron Energy	-5156.87719960	Eh
Two Electron Energy	2149.57198373	Eh
Potential Energy	-2631.92995212	Eh
Kinetic Energy	1313.82806571	Eh
Virial Ratio	2.00325295
Dispersion correction	-0.019302947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.81340	28.75450	-1.05890
y	-5.18893	4.34709	-0.84185
z	6.20119	-4.90733	1.29387
μ [Debye]			4.75803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10188641	Eh
Final Single Point Energy	-1318.12118936
CPCM Dielectric	-0.03065046	Eh
Nuclear Repulsion	1689.20332946	Eh
Dispersion correction	-0.019302947	Eh

Report data

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