pyrimethanil_CONF4_water

Title:	pyrimethanil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396021
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_water
N	-0.691043	-0.884011	-0.008392
N	1.424696	-1.686841	-0.004247
N	1.053055	0.657611	-0.002028
C	0.643178	-0.602771	-0.004897
C	-1.815307	-0.067368	-0.003651
C	2.734213	-1.480673	0.000403
C	2.369474	0.864154	0.002912
C	3.262844	-0.193571	0.004361
C	-3.053878	-0.723128	0.003820
C	-1.803627	1.329396	-0.006738
C	3.619611	-2.681494	0.003053
C	2.831919	2.282308	0.004781
C	-4.238183	-0.010510	0.008188
C	-3.002695	2.031193	-0.001970
C	-4.225231	1.379075	0.005491
H	-0.889825	-1.873677	-0.008717
H	4.330598	-0.028264	0.008312
H	-3.082315	-1.806701	0.006410
H	-0.872189	1.869385	-0.012577
H	3.433180	-3.292887	0.886654
H	3.421593	-3.306747	-0.868052
H	4.670865	-2.401826	-0.005459
H	3.917495	2.350715	0.019510
H	2.464906	2.804095	-0.879875
H	2.439772	2.810754	0.874439
H	-5.176899	-0.548946	0.014109
H	-2.967808	3.113182	-0.004368
H	-5.150342	1.939298	0.009201

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	1.389567
N1	C4	1.363545
N1	H16	1.009432
N2	C6	1.325655
N2	C4	1.336405
N3	C7	1.332533
N3	C4	1.325357
C5	C9	1.401476
C5	C10	1.396816
C6	C8	1.391437
C6	C11	1.491948
C7	C8	1.384519
C7	C12	1.491650
C8	H17	1.080482
C9	C13	1.382180
C9	H18	1.083949
C10	C14	1.389354
C10	H19	1.076661
C11	H20	1.090554
C11	H21	1.090402
C11	H22	1.087852
C12	H24	1.090677
C12	H23	1.087829
C12	H25	1.090568
C13	C15	1.389648
C13	H26	1.082190
C14	C15	1.385607
C14	H27	1.082554
C15	H28	1.081524

Solvation input


CPCM Dielectric	-0.01927654Eh
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	-629.44433950	Eh
Nuclear Repulsion	911.20777869	Eh
Electronic Energy	-1540.65211820	Eh
One Electron Energy	-2659.32778007	Eh
Two Electron Energy	1118.67566187	Eh
Potential Energy	-1256.10115729	Eh
Kinetic Energy	626.65681779	Eh
Virial Ratio	2.00444824
Dispersion correction	-0.009230341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17794	-5.07507	1.10287
y	1.49355	-1.73691	-0.24336
z	0.03561	-0.02945	0.00616
μ [Debye]			2.87075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.4443395	Eh
Final Single Point Energy	-629.45356984
CPCM Dielectric	-0.01927654	Eh
Nuclear Repulsion	911.20777869	Eh
Dispersion correction	-0.009230341	Eh

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