pyrimethanil_CONF1_octanol

Title:	pyrimethanil_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396028
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_CONF1_octanol
N	-0.482255	1.022454	0.001210
N	0.880143	-0.866038	-0.000362
N	1.759773	1.335463	0.000725
C	0.756511	0.453237	0.000575
C	-1.758331	0.472972	0.000672
C	2.116259	-1.359798	-0.001398
C	2.990313	0.846194	-0.000247
C	3.222734	-0.526499	-0.001526
C	-2.826882	1.379687	-0.000726
C	-2.045867	-0.895171	0.001537
C	2.262057	-2.846434	-0.000345
C	4.126581	1.815106	-0.000228
C	-4.136041	0.934425	-0.001384
C	-3.366220	-1.324628	0.000862
C	-4.420947	-0.425427	-0.000642
H	-0.448805	2.031706	0.001305
H	4.228567	-0.924655	-0.002492
H	-2.626424	2.445555	-0.001396
H	-1.247607	-1.618822	0.002662
H	2.794640	-3.182961	0.890744
H	1.290524	-3.335746	-0.025812
H	2.841493	-3.181645	-0.861925
H	4.758732	1.669217	-0.877763
H	3.769339	2.842788	0.001871
H	4.761257	1.666417	0.874997
H	-4.939866	1.659921	-0.002534
H	-3.563282	-2.389552	0.001519
H	-5.444961	-0.774859	-0.001217

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	1.389353
N1	H16	1.009806
N1	C4	1.363286
N2	C6	1.331083
N2	C4	1.325056
N3	C7	1.324241
N3	C4	1.335986
C5	C9	1.401405
C5	C10	1.398032
C6	C8	1.385162
C6	C11	1.493769
C7	C8	1.392231
C7	C12	1.493283
C8	H17	1.081771
C9	C13	1.382807
C9	H18	1.084554
C10	C14	1.388440
C10	H19	1.077447
C11	H20	1.091300
C11	H22	1.091069
C11	H21	1.088095
C12	H23	1.091314
C12	H25	1.091302
C12	H24	1.088006
C13	H26	1.082811
C13	C15	1.389377
C14	H27	1.083004
C14	C15	1.386006
C15	H28	1.081992

Solvation input


CPCM Dielectric	-0.01670141Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.45127057	Eh
Nuclear Repulsion	911.22591893	Eh
Electronic Energy	-1540.67718950	Eh
One Electron Energy	-2659.30716881	Eh
Two Electron Energy	1118.62997931	Eh
Potential Energy	-1256.09795707	Eh
Kinetic Energy	626.64668650	Eh
Virial Ratio	2.00447554
Dispersion correction	-0.009306853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83731	-4.68609	1.15122
y	-2.89611	2.85245	-0.04366
z	0.00072	0.00062	0.00134
μ [Debye]			2.92828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.45127057	Eh
Final Single Point Energy	-629.46057742
CPCM Dielectric	-0.01670141	Eh
Nuclear Repulsion	911.22591893	Eh
Dispersion correction	-0.009306853	Eh

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