carpropamid_CONF51_octanol

Title:	carpropamid_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400166
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
carpropamid_CONF51_octanol
Cl	4.040605	1.535030	-1.125926
Cl	1.179126	1.629010	-1.463569
Cl	-5.616574	0.806416	0.677226
O	0.565264	-0.879853	1.824715
N	0.664956	-1.318465	-0.380496
C	2.357341	0.101941	0.624644
C	2.312665	1.540245	1.087925
C	2.487787	1.228968	-0.359208
C	3.582597	-0.726893	0.984829
C	1.095744	-0.720851	0.734176
C	1.073944	2.215382	1.611306
C	3.875040	-1.867535	0.020840
C	-0.497701	-2.189092	-0.399570
C	-1.771180	-1.422022	-0.115438
C	-0.557339	-2.898873	-1.744749
C	-2.632882	-1.831324	0.893351
C	-2.113611	-0.303756	-0.870110
C	-3.819091	-1.155187	1.144485
C	-3.290057	0.388093	-0.630944
C	-4.137817	-0.048697	0.376021
H	3.222812	1.871437	1.580278
H	3.426438	-1.119922	1.992696
H	4.449916	-0.069405	1.055154
H	0.153911	1.865773	1.146863
H	0.985794	2.049652	2.684748
H	1.140692	3.291473	1.446612
H	3.969410	-1.514977	-1.007295
H	4.816191	-2.349909	0.287696
H	3.102372	-2.636456	0.043036
H	1.148968	-1.146074	-1.248463
H	-0.374541	-2.944731	0.381394
H	-0.667110	-2.191046	-2.568307
H	0.348779	-3.483021	-1.913781
H	-1.405479	-3.581323	-1.773548
H	-2.381825	-2.691715	1.502456
H	-1.459863	0.042006	-1.661239
H	-4.476998	-1.487396	1.936453
H	-3.540385	1.255709	-1.226871

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	C8	1.758628
Cl2	C8	1.758477
Cl3	C20	1.734550
O4	C10	1.223097
N5	H30	1.008639
N5	C10	1.336119
N5	C13	1.452627
C6	C8	1.501723
C6	C7	1.511735
C6	C9	1.522482
C6	C10	1.510169
C7	C8	1.490555
C7	C11	1.504715
C7	H21	1.086493
C9	H23	1.090632
C9	H22	1.093002
C9	C12	1.521796
C11	H26	1.090666
C11	H25	1.089731
C11	H24	1.088299
C12	H28	1.090716
C12	H27	1.090992
C12	H29	1.090297
C13	C14	1.513564
C13	H31	1.093647
C13	C15	1.522121
C14	C17	1.391872
C14	C16	1.388421
C15	H33	1.091261
C15	H32	1.091474
C15	H34	1.088994
C16	H35	1.083656
C16	C18	1.388280
C17	H36	1.082969
C17	C19	1.385598
C18	C20	1.384357
C18	H37	1.081858
C19	C20	1.386889
C19	H38	1.081920

Solvation input


CPCM Dielectric	-0.02629842Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2093.13627987	Eh
Nuclear Repulsion	2031.28269780	Eh
Electronic Energy	-4124.41897767	Eh
One Electron Energy	-6914.28616054	Eh
Two Electron Energy	2789.86718287	Eh
Potential Energy	-4181.02792263	Eh
Kinetic Energy	2087.89164275	Eh
Virial Ratio	2.00251193
Dispersion correction	-0.022725439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52560	-11.28697	1.23863
y	-19.30662	18.27320	-1.03342
z	5.12071	-6.15381	-1.03310
μ [Debye]			4.86903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13627987	Eh
Final Single Point Energy	-2093.15900531
CPCM Dielectric	-0.02629842	Eh
Nuclear Repulsion	2031.2826978	Eh
Dispersion correction	-0.022725439	Eh

Report data

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