penconazole_CONF86_water

Title:	penconazole_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466735
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF86_water
Cl	-0.750841	0.836415	-2.780518
Cl	-3.946376	-1.771381	0.615610
N	2.431120	-0.815308	0.021277
N	3.292543	-0.765202	1.041907
N	2.202459	-2.640553	1.209902
C	1.153489	1.291797	-0.398002
C	1.665879	2.139936	0.766666
C	2.197233	0.285802	-0.903130
C	-0.154080	0.585539	-0.138034
C	0.713518	3.256303	1.188117
C	-1.061074	0.302943	-1.159047
C	-0.472574	0.101018	1.129586
C	0.336610	4.209416	0.063342
C	-2.225677	-0.417109	-0.944890
C	-1.627823	-0.620626	1.379778
C	1.774941	-1.956301	0.158826
C	-2.497287	-0.872662	0.333243
C	3.142331	-1.875637	1.739205
H	1.026641	1.963267	-1.250119
H	1.896158	1.525764	1.640950
H	2.615440	2.581112	0.450473
H	3.152663	0.776583	-1.087169
H	1.877853	-0.176000	-1.835157
H	-0.193340	2.831871	1.626266
H	1.196291	3.818956	1.990350
H	0.201328	0.283927	1.956585
H	1.223071	4.625517	-0.419549
H	-0.252406	5.044419	0.444015
H	-0.262115	3.723082	-0.708768
H	-2.905772	-0.617209	-1.761080
H	-1.838290	-0.980059	2.377396
H	1.008873	-2.264540	-0.534968
H	3.735427	-2.093079	2.612521
H	3.930163	0.016054	1.173459

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.734937
Cl2	C17	1.728377
N3	C8	1.456597
N3	N4	1.336505
N3	C16	1.323388
N4	H34	1.016969
N4	C18	1.319793
N5	C18	1.322353
N5	C16	1.325041
C6	H19	1.092275
C6	C8	1.535116
C6	C7	1.529161
C6	C9	1.508682
C7	H21	1.093746
C7	H20	1.092981
C7	C10	1.526724
C8	H22	1.089763
C8	H23	1.088090
C9	C11	1.394620
C9	C12	1.393937
C10	C13	1.521710
C10	H24	1.092936
C10	H25	1.092349
C11	C14	1.385871
C12	H26	1.082371
C12	C15	1.384907
C13	H28	1.090450
C13	H29	1.091396
C13	H27	1.091850
C14	H30	1.081081
C14	C17	1.383808
C15	H31	1.081078
C15	C17	1.383736
C16	H32	1.078528
C18	H33	1.077833

Solvation input


CPCM Dielectric	-0.12089462Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.59908083	Eh
Nuclear Repulsion	1605.34743963	Eh
Electronic Energy	-3194.94652046	Eh
One Electron Energy	-5346.37664209	Eh
Two Electron Energy	2151.43012164	Eh
Potential Energy	-3174.81224397	Eh
Kinetic Energy	1585.21316314	Eh
Virial Ratio	2.00276677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.90089	-15.73657	6.16432
y	20.72137	-20.69097	0.03040
z	9.16181	-7.94987	1.21194
μ [Debye]			15.96859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59908083	Eh
Dispersion correction	-0.01951843	Eh
Final Single Point Energy	-1589.61859926	Eh
CPCM Dielectric	-0.12089462	Eh
Nuclear Repulsion	1605.34743963	Eh

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