pyrimethanil_CONF3_water

Title:	pyrimethanil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396022
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_CONF3_water
N	-0.480986	1.022675	-0.000096
N	0.879902	-0.865480	0.005697
N	1.761654	1.337284	-0.003443
C	0.760399	0.457142	0.000383
C	-1.756771	0.470575	-0.000559
C	2.113190	-1.360619	0.007355
C	2.994751	0.842232	-0.002327
C	3.222829	-0.527094	0.003494
C	-2.824671	1.378246	0.013296
C	-2.046775	-0.896830	-0.015690
C	2.262696	-2.845693	0.010102
C	4.122822	1.818746	-0.009245
C	-4.134535	0.934934	0.012299
C	-3.367902	-1.324980	-0.016626
C	-4.421622	-0.424649	-0.002630
H	-0.454785	2.031870	0.001323
H	4.226654	-0.928218	0.005248
H	-2.622163	2.443408	0.025227
H	-1.250959	-1.622417	-0.026088
H	1.294822	-3.339395	0.061056
H	2.775132	-3.181689	-0.892599
H	2.866139	-3.173057	0.857478
H	5.088263	1.317388	0.011185
H	4.081355	2.446135	-0.900660
H	4.062181	2.483717	0.853078
H	-4.936912	1.661441	0.023436
H	-3.565931	-2.389322	-0.028703
H	-5.445783	-0.772628	-0.003346

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	1.390123
N1	H16	1.009536
N1	C4	1.364135
N2	C6	1.328971
N2	C4	1.328020
N3	C7	1.328761
N3	C4	1.333108
C5	C9	1.401595
C5	C10	1.397901
C6	C8	1.387832
C6	C11	1.492583
C7	C8	1.388203
C7	C12	1.492036
C8	H17	1.081003
C9	H18	1.084307
C9	C13	1.382849
C10	C14	1.388773
C10	H19	1.076990
C11	H22	1.090576
C11	H20	1.087712
C11	H21	1.091033
C12	H24	1.090852
C12	H23	1.088050
C12	H25	1.090626
C13	H26	1.082472
C13	C15	1.389643
C14	H27	1.082675
C14	C15	1.386044
C15	H28	1.081663

Solvation input


CPCM Dielectric	-0.01921518Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.44343870	Eh
Nuclear Repulsion	911.21155110	Eh
Electronic Energy	-1540.65498980	Eh
One Electron Energy	-2659.34606400	Eh
Two Electron Energy	1118.69107420	Eh
Potential Energy	-1256.09327861	Eh
Kinetic Energy	626.64983990	Eh
Virial Ratio	2.00445799
Dispersion correction	-0.009273369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78298	-4.61970	1.16328
y	-2.83588	2.78913	-0.04674
z	-0.01344	0.00844	-0.00501
μ [Debye]			2.95924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.4434387	Eh
Final Single Point Energy	-629.45271207
CPCM Dielectric	-0.01921518	Eh
Nuclear Repulsion	911.2115511	Eh
Dispersion correction	-0.009273369	Eh

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