boscalid_CONF1_octanol

Title:	boscalid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423281
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
boscalid_CONF1_octanol
Cl	-4.784388	-0.912732	-0.068487
Cl	2.631176	1.870602	0.673115
O	0.611070	1.645279	-2.855149
N	1.645815	-0.030292	-1.793306
N	0.313664	2.365472	1.700565
C	1.172955	-1.496461	0.146813
C	2.058130	-0.877658	-0.742592
C	-0.295783	-1.353001	0.073275
C	1.712047	-2.309240	1.147764
C	3.425977	-1.124077	-0.648019
C	-1.019573	-1.043732	1.223032
C	-0.992765	-1.554314	-1.117271
C	3.071294	-2.545554	1.244326
C	3.933911	-1.958823	0.328989
C	0.856813	1.066583	-1.809132
C	0.230959	1.560329	-0.547485
C	-2.398119	-0.916193	1.190564
C	-2.371461	-1.427210	-1.165412
C	-3.063331	-1.101023	-0.009361
C	-1.140433	1.793075	-0.568993
C	0.901007	1.917858	0.618042
C	-1.774609	2.269179	0.562022
C	-1.004330	2.519418	1.684207
H	1.039396	-2.798175	1.841367
H	4.097102	-0.635059	-1.343323
H	2.083750	-0.215731	-2.687423
H	-0.502598	-0.871942	2.158624
H	-0.464360	-1.824267	-2.022119
H	3.452693	-3.195671	2.020527
H	4.999505	-2.138371	0.382682
H	-2.939726	-0.657748	2.090188
H	-2.896938	-1.586435	-2.097249
H	-1.707717	1.580932	-1.465028
H	-2.842002	2.435212	0.578396
H	-1.457645	2.873207	2.601917

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	C19	1.732336
Cl2	C21	1.731690
O3	C15	1.220422
N4	C7	1.411394
N4	H26	1.012729
N4	C15	1.351262
N5	C21	1.310414
N5	C23	1.327055
C6	C7	1.399104
C6	C9	1.397545
C6	C8	1.477559
C7	C10	1.393080
C8	C11	1.393363
C8	C12	1.394170
C9	C13	1.383012
C9	H24	1.082867
C10	C14	1.381790
C10	H25	1.083049
C11	C17	1.384814
C11	H27	1.082639
C12	H28	1.082052
C12	C18	1.385379
C13	H29	1.081945
C13	C14	1.387877
C14	H30	1.081948
C15	C16	1.492391
C16	C21	1.391131
C16	C20	1.391168
C17	C19	1.384373
C17	H31	1.081414
C18	C19	1.386195
C18	H32	1.081572
C20	H33	1.081524
C20	C22	1.381322
C22	C23	1.383925
C22	H34	1.080353
C23	H35	1.082983

Solvation input


CPCM Dielectric	-0.02828833Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1798.38395970	Eh
Nuclear Repulsion	2199.73047197	Eh
Electronic Energy	-3998.11443167	Eh
One Electron Energy	-6837.15230612	Eh
Two Electron Energy	2839.03787445	Eh
Potential Energy	-3591.74681301	Eh
Kinetic Energy	1793.36285331	Eh
Virial Ratio	2.00279983
Dispersion correction	-0.024547616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50830	-5.41585	0.09245
y	-8.01948	6.51477	-1.50471
z	1.18027	-0.56819	0.61208
μ [Debye]			4.13567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.3839597	Eh
Final Single Point Energy	-1798.40850732
CPCM Dielectric	-0.02828833	Eh
Nuclear Repulsion	2199.73047197	Eh
Dispersion correction	-0.024547616	Eh

Report data

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