clomeprop_CONF29_octanol

Title:	clomeprop_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377902
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF29_octanol
Cl	-1.367654	1.585825	-1.390564
Cl	-5.797938	-0.820359	0.603891
O	0.027884	-0.412901	0.215006
O	2.834181	-0.859068	-1.864507
N	2.560173	0.053752	0.207316
C	0.682188	-1.029548	-0.894273
C	-1.323406	-0.513313	0.274014
C	2.140357	-0.586094	-0.900929
C	0.605966	-2.545879	-0.839761
C	-3.530152	0.319328	-0.379304
C	-2.134815	0.366771	-0.436016
C	-1.914286	-1.467102	1.086811
C	3.838848	0.521630	0.530524
C	-4.077558	-0.663788	0.445749
C	-3.290778	-1.540369	1.176764
C	-4.350468	1.291308	-1.166722
C	3.979175	1.125095	1.782715
C	4.953035	0.417560	-0.302589
C	5.205666	1.612113	2.197874
C	6.177338	0.911465	0.128977
C	6.317433	1.508229	1.372254
H	0.243318	-0.678314	-1.833872
H	1.053926	-2.937654	0.074310
H	1.132976	-2.972729	-1.691827
H	-0.427023	-2.888790	-0.898159
H	1.855973	0.217023	0.913018
H	-1.294138	-2.145489	1.657704
H	-3.749528	-2.284113	1.813264
H	-5.415540	1.107406	-1.063684
H	-4.108396	1.238581	-2.228572
H	-4.160676	2.315511	-0.842248
H	3.119688	1.211174	2.437750
H	4.881948	-0.039469	-1.275767
H	5.289801	2.074243	3.172912
H	7.033497	0.823177	-0.527527
H	7.277992	1.887661	1.694501

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	1.727944
Cl2	C14	1.734713
O3	C6	1.427889
O3	C7	1.356300
O4	C8	1.218355
N5	C13	1.399422
N5	H26	1.010233
N5	C8	1.346794
C6	C8	1.524124
C6	H22	1.094906
C6	C9	1.519224
C7	C11	1.391788
C7	C12	1.385457
C9	H25	1.089984
C9	H24	1.089016
C9	H23	1.090725
C10	C11	1.397295
C10	C16	1.495891
C10	C14	1.395307
C12	H27	1.081994
C12	C15	1.381372
C13	C17	1.397084
C13	C18	1.395106
C14	C15	1.386290
C15	H28	1.081082
C16	H31	1.091007
C16	H30	1.090369
C16	H29	1.085733
C17	C19	1.383410
C17	H32	1.084066
C18	H33	1.077499
C18	C20	1.388924
C19	H34	1.082286
C19	C21	1.388692
C20	H35	1.082497
C20	C21	1.386179
C21	H36	1.081890

Solvation input


CPCM Dielectric	-0.02165278Eh
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	-1744.46317904	Eh
Nuclear Repulsion	1843.47269776	Eh
Electronic Energy	-3587.93587680	Eh
One Electron Energy	-6054.85226393	Eh
Two Electron Energy	2466.91638713	Eh
Potential Energy	-3484.00398169	Eh
Kinetic Energy	1739.54080266	Eh
Virial Ratio	2.00282970
Dispersion correction	-0.016893891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.62306	-22.47733	-0.85427
y	-3.96904	3.73944	-0.22960
z	2.38319	-1.02204	1.36115
μ [Debye]			4.12620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46317904	Eh
Final Single Point Energy	-1744.48007293
CPCM Dielectric	-0.02165278	Eh
Nuclear Repulsion	1843.47269776	Eh
Dispersion correction	-0.016893891	Eh

Report data

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