cyprodinil_CONF3_gas

Title:	cyprodinil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396250
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
cyprodinil_CONF3_gas
N	-1.095278	-1.184592	-0.001416
N	-0.655461	1.145903	0.001259
N	1.040814	-0.451539	-0.001354
C	-3.310731	-2.102604	-0.001066
C	-2.922485	-3.353902	-0.744651
C	-2.921717	-3.355368	0.739656
C	-2.397355	-0.944512	-0.000342
C	-2.889525	0.356630	0.001660
C	-1.960221	1.386527	0.002243
C	-0.282926	-0.128775	-0.000506
C	-2.394203	2.819071	0.002166
C	2.194914	0.324121	-0.000355
C	3.410377	-0.368456	-0.002180
C	2.221441	1.719390	0.002393
C	4.615372	0.307580	-0.001240
C	3.439639	2.382481	0.003315
C	4.641882	1.694565	0.001531
H	-4.363019	-1.845010	-0.000256
H	-1.966830	-3.340541	-1.250799
H	-3.708675	-3.882374	-1.267165
H	-3.707361	-3.884862	1.261956
H	-1.965541	-3.342976	1.244839
H	-3.951921	0.556649	0.002760
H	-3.021055	3.035015	0.868051
H	-1.532623	3.481335	0.022694
H	-2.984558	3.044321	-0.886881
H	1.186837	-1.448038	-0.002685
H	3.410464	-1.452883	-0.004373
H	1.299431	2.275754	0.003752
H	5.538349	-0.257136	-0.002709
H	3.439144	3.464933	0.005483
H	5.582718	2.227599	0.002302

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C10	1.332166
N1	C7	1.324026
N2	C10	1.328002
N2	C9	1.326763
N3	C12	1.390538
N3	C10	1.362522
N3	H27	1.007142
C4	C7	1.474935
C4	H18	1.083358
C4	C5	1.506453
C4	C6	1.506459
C5	H19	1.081499
C5	H20	1.081849
C5	C6	1.484308
C6	H22	1.081497
C6	H21	1.081849
C7	C8	1.391117
C8	C9	1.387189
C8	H23	1.081062
C9	C11	1.496838
C11	H26	1.090716
C11	H24	1.090565
C11	H25	1.086892
C12	C14	1.395524
C12	C13	1.398934
C13	C15	1.381680
C13	H28	1.084429
C14	H29	1.076868
C14	C16	1.386974
C15	H30	1.082032
C15	C17	1.387241
C16	H31	1.082454
C16	C17	1.385143
C17	H32	1.081341

Total SCF energy

	Value	Units
Total Energy	-706.82859357	Eh
Nuclear Repulsion	1107.56256936	Eh
Electronic Energy	-1814.39116293	Eh
One Electron Energy	-3153.71429027	Eh
Two Electron Energy	1339.32312733	Eh
Potential Energy	-1410.51613019	Eh
Kinetic Energy	703.68753662	Eh
Virial Ratio	2.00446371
Dispersion correction	-0.011142929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36952	5.55914	-0.81038
y	-1.32405	1.10302	-0.22103
z	-0.00330	0.00206	-0.00124
μ [Debye]			2.13507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.82859357	Eh
Final Single Point Energy	-706.8397365
Nuclear Repulsion	1107.56256936	Eh
Dispersion correction	-0.011142929	Eh

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