iprodione_CONF1_gas

Title:	iprodione_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397472
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
iprodione_CONF1_gas
Cl	-3.287558	3.088141	-1.101274
Cl	-4.799158	-1.333207	1.527133
O	1.144464	0.970975	0.459712
O	-0.644453	-2.861976	-1.236614
O	4.280117	-1.591824	-0.594560
N	2.132635	-0.962674	-0.344684
N	-0.082398	-0.809914	-0.346432
N	3.863549	0.439453	0.347226
C	1.673565	-2.211559	-0.905056
C	1.093600	-0.133515	-0.017656
C	0.172060	-2.066122	-0.877530
C	5.245469	0.837415	0.557140
C	3.522548	-0.730436	-0.209579
C	-1.369830	-0.258183	-0.160206
C	5.490688	1.108057	2.035841
C	5.585957	2.045371	-0.307017
C	-2.330382	-0.988500	0.523875
C	-1.654830	0.998459	-0.674182
C	-2.920344	1.523415	-0.479442
C	-3.591015	-0.438939	0.684631
C	-3.903186	0.818129	0.194755
H	1.989248	-3.072771	-0.313805
H	2.025439	-2.363786	-1.926767
H	5.864895	-0.003116	0.246227
H	3.131740	1.080183	0.620878
H	4.868274	1.928698	2.398991
H	5.272793	0.226466	2.637920
H	6.530825	1.385302	2.208283
H	6.628780	2.333436	-0.171973
H	4.969607	2.907718	-0.044900
H	5.431674	1.826674	-1.363137
H	-2.107565	-1.966087	0.924813
H	-0.908941	1.563119	-1.213367
H	-4.888809	1.237816	0.334495

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	C19	1.723336
Cl2	C20	1.723118
O3	C10	1.204311
O4	C11	1.195416
O5	C13	1.210004
N6	C13	1.415643
N6	C9	1.443771
N6	C10	1.368958
N7	C14	1.413000
N7	C11	1.387398
N7	C10	1.395916
N8	H25	1.010428
N8	C12	1.453321
N8	C13	1.339759
C9	H22	1.091293
C9	C11	1.508783
C9	H23	1.091275
C12	H24	1.089425
C12	C15	1.523134
C12	C16	1.523764
C14	C18	1.387280
C14	C17	1.387080
C15	H28	1.090177
C15	H26	1.092121
C15	H27	1.089578
C16	H30	1.091895
C16	H29	1.090274
C16	H31	1.089505
C17	C20	1.384578
C17	H32	1.079850
C18	H33	1.079774
C18	C19	1.383845
C19	C21	1.384900
C20	C21	1.384792
C21	H34	1.080332

Total SCF energy

	Value	Units
Total Energy	-1813.73690474	Eh
Nuclear Repulsion	1895.86775326	Eh
Electronic Energy	-3709.60465800	Eh
One Electron Energy	-6255.21952606	Eh
Two Electron Energy	2545.61486805	Eh
Potential Energy	-3622.53033267	Eh
Kinetic Energy	1808.79342793	Eh
Virial Ratio	2.00273302
Dispersion correction	-0.016109574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.48256	-46.81633	0.66623
y	4.20205	-3.53666	0.66539
z	3.55973	-3.20907	0.35067
μ [Debye]			2.55393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1813.73690474	Eh
Final Single Point Energy	-1813.75301432
Nuclear Repulsion	1895.86775326	Eh
Dispersion correction	-0.016109574	Eh

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