penconazole_CONF23_octanol

Title:	penconazole_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435300
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF23_octanol
Cl	-0.062829	-0.302219	2.215248
Cl	4.477261	1.227870	-0.141996
N	-1.309968	-1.805004	-0.720310
N	-1.972723	-2.494233	0.209476
N	0.011976	-3.444639	-0.199402
C	-1.528873	0.637015	-0.376678
C	-2.227308	1.892527	-0.914684
C	-1.842181	-0.576204	-1.261371
C	-0.032742	0.810567	-0.272097
C	-3.747997	1.893449	-0.765892
C	0.710981	0.404474	0.834180
C	0.685699	1.343758	-1.342169
C	-4.233427	1.833249	0.675364
C	2.092431	0.530563	0.889193
C	2.062151	1.480779	-1.322525
C	-0.125865	-2.376616	-0.948744
C	2.756139	1.070449	-0.196468
C	-1.145423	-3.468652	0.489243
H	-1.925341	0.427692	0.617961
H	-1.825696	2.762274	-0.387352
H	-1.978048	2.034236	-1.970230
H	-1.426623	-0.439005	-2.260530
H	-2.917199	-0.709675	-1.371151
H	-4.121342	2.810788	-1.227970
H	-4.194452	1.076435	-1.339333
H	0.156902	1.663225	-2.231102
H	-5.314466	1.969386	0.727867
H	-3.774549	2.617378	1.281447
H	-4.013101	0.877217	1.153315
H	2.636728	0.206218	1.765168
H	2.580317	1.900079	-2.173802
H	0.583537	-1.994072	-1.666279
H	-1.386090	-4.228648	1.216527

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.733651
Cl2	C17	1.729164
N3	C16	1.334549
N3	C8	1.444281
N3	N4	1.333710
N4	C18	1.308506
N5	C18	1.346990
N5	C16	1.311940
C6	H19	1.091013
C6	C8	1.533866
C6	C7	1.534136
C6	C9	1.509790
C7	C10	1.527951
C7	H21	1.093796
C7	H20	1.093541
C8	H22	1.090794
C8	H23	1.088820
C9	C12	1.394813
C9	C11	1.393515
C10	C13	1.522000
C10	H24	1.092892
C10	H25	1.093466
C11	C14	1.388283
C12	C15	1.383395
C12	H26	1.082537
C13	H28	1.092137
C13	H27	1.090841
C13	H29	1.091319
C14	C17	1.382261
C14	H30	1.081106
C15	C17	1.384917
C15	H31	1.081194
C16	H32	1.079096
C18	H33	1.079100

Solvation input


CPCM Dielectric	-0.02195493Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1589.16491236	Eh
Nuclear Repulsion	1581.65667979	Eh
Electronic Energy	-3170.82159215	Eh
One Electron Energy	-5320.28237738	Eh
Two Electron Energy	2149.46078523	Eh
Potential Energy	-3174.05201538	Eh
Kinetic Energy	1584.88710302	Eh
Virial Ratio	2.00269913
Dispersion correction	-0.018102245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.38157	30.52605	-0.85552
y	8.96292	-7.19926	1.76366
z	-10.22302	8.57206	-1.65097
μ [Debye]			6.51420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16491236	Eh
Final Single Point Energy	-1589.1830146
CPCM Dielectric	-0.02195493	Eh
Nuclear Repulsion	1581.65667979	Eh
Dispersion correction	-0.018102245	Eh

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