pyrimethanil_CONF4_gas

Title:	pyrimethanil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
pyrimethanil_CONF4_gas
N	-0.684270	-0.880156	-0.006874
N	1.427962	-1.677746	-0.003367
N	1.058720	0.665713	-0.001445
C	0.647259	-0.593741	-0.003688
C	-1.815038	-0.070898	-0.003206
C	2.732996	-1.474983	0.000629
C	2.371296	0.868578	0.002466
C	3.266697	-0.188638	0.004027
C	-3.051013	-0.726139	0.003517
C	-1.797603	1.324644	-0.006093
C	3.605819	-2.689557	0.002749
C	2.825373	2.293116	0.004537
C	-4.234269	-0.012433	0.007526
C	-2.994450	2.025402	-0.001905
C	-4.217346	1.374863	0.004945
H	-0.856896	-1.872363	-0.007421
H	4.334561	-0.023529	0.007526
H	-3.083966	-1.810176	0.005944
H	-0.858011	1.851225	-0.011245
H	3.405521	-3.297019	0.885453
H	3.392538	-3.310237	-0.867457
H	4.662950	-2.431381	-0.006393
H	3.910303	2.375875	0.019039
H	2.450252	2.809392	-0.879442
H	2.425574	2.815389	0.873940
H	-5.174867	-0.547514	0.012842
H	-2.960706	3.107340	-0.004157
H	-5.141331	1.936725	0.008225

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	C5	1.390521
N1	C4	1.361989
N1	H16	1.007112
N2	C6	1.320698
N2	C4	1.335876
N3	C7	1.328166
N3	C4	1.324964
C5	C9	1.398935
C5	C10	1.395654
C6	C8	1.392671
C6	C11	1.495665
C7	C8	1.385443
C7	C12	1.495158
C8	H17	1.080559
C9	C13	1.381842
C9	H18	1.084540
C10	C14	1.386911
C10	H19	1.077101
C11	H20	1.090090
C11	H21	1.089950
C11	H22	1.088239
C12	H24	1.090264
C12	H23	1.088179
C12	H25	1.090170
C13	C15	1.387402
C13	H26	1.082157
C14	C15	1.385180
C14	H27	1.082466
C15	H28	1.081410

Total SCF energy

	Value	Units
Total Energy	-629.43355578	Eh
Nuclear Repulsion	911.88118977	Eh
Electronic Energy	-1541.31474556	Eh
One Electron Energy	-2659.98872379	Eh
Two Electron Energy	1118.67397823	Eh
Potential Energy	-1256.10851731	Eh
Kinetic Energy	626.67496153	Eh
Virial Ratio	2.00440195
Dispersion correction	-0.009247155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.12271	-5.34405	0.77866
y	1.45134	-1.58159	-0.13026
z	0.03085	-0.02732	0.00353
μ [Debye]			2.00672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.43355578	Eh
Final Single Point Energy	-629.44280294
Nuclear Repulsion	911.88118977	Eh
Dispersion correction	-0.009247155	Eh

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