carpropamid_CONF78_octanol

Title:	carpropamid_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400155
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_CONF78_octanol
Cl	4.222744	2.007947	0.897342
Cl	3.439486	-0.543229	2.009591
Cl	-5.894753	0.918405	-1.319439
O	0.287378	0.301216	1.678091
N	0.325298	-1.173179	-0.030419
C	1.917829	0.648952	-0.008312
C	3.091971	-0.019179	-0.704640
C	3.253060	0.563165	0.657402
C	1.436455	1.982794	-0.557795
C	0.779768	-0.105307	0.636766
C	3.272744	-1.487689	-0.979654
C	0.379148	1.816381	-1.640453
C	-0.854379	-1.915766	0.380027
C	-2.118646	-1.198059	-0.042544
C	-0.781038	-3.329928	-0.177020
C	-2.378084	-0.954084	-1.389181
C	-3.041895	-0.766844	0.900681
C	-3.534335	-0.305204	-1.788743
C	-4.208859	-0.117436	0.519543
C	-4.443618	0.107780	-0.825808
H	3.507505	0.605023	-1.491166
H	2.284714	2.529581	-0.970304
H	1.043616	2.587630	0.262601
H	2.792438	-1.757021	-1.921460
H	4.335221	-1.710173	-1.083910
H	2.874135	-2.133588	-0.201219
H	-0.550203	1.394996	-1.255040
H	0.134640	2.784401	-2.078672
H	0.731130	1.171506	-2.447886
H	0.720798	-1.386766	-0.933652
H	-0.842409	-1.977031	1.469540
H	-0.746033	-3.336890	-1.268078
H	0.106117	-3.844128	0.194752
H	-1.655558	-3.901589	0.131278
H	-1.672562	-1.270421	-2.148590
H	-2.857358	-0.939601	1.954169
H	-3.722496	-0.124872	-2.838743
H	-4.918447	0.210847	1.267242

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	1.756489
Cl2	C8	1.757065
Cl3	C20	1.733948
O4	C10	1.221502
N5	C10	1.338667
N5	H30	1.008895
N5	C13	1.453114
C6	C8	1.494449
C6	C9	1.520785
C6	C7	1.519829
C6	C10	1.510038
C7	C8	1.490044
C7	C11	1.504936
C7	H21	1.086701
C9	H23	1.092336
C9	H22	1.090267
C9	C12	1.522412
C11	H25	1.090516
C11	H24	1.090978
C11	H26	1.087215
C12	H29	1.091652
C12	H27	1.090780
C12	H28	1.090359
C13	C14	1.513949
C13	H31	1.091300
C13	C15	1.521688
C14	C16	1.392933
C14	C17	1.388527
C15	H32	1.091642
C15	H33	1.090715
C15	H34	1.089325
C16	H35	1.083758
C16	C18	1.384778
C17	H36	1.083391
C17	C19	1.388813
C18	H37	1.081861
C18	C20	1.387298
C19	H38	1.081822
C19	C20	1.384125

Solvation input


CPCM Dielectric	-0.03179992Eh
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	-2093.13639670	Eh
Nuclear Repulsion	1998.35243650	Eh
Electronic Energy	-4091.48883320	Eh
One Electron Energy	-6848.29477249	Eh
Two Electron Energy	2756.80593929	Eh
Potential Energy	-4181.03254536	Eh
Kinetic Energy	2087.89614866	Eh
Virial Ratio	2.00250982
Dispersion correction	-0.022291944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38038	0.88085	0.50047
y	-13.63831	11.87878	-1.75953
z	-14.98360	12.46853	-2.51507
μ [Debye]			7.90495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1363967	Eh
Final Single Point Energy	-2093.15868865
CPCM Dielectric	-0.03179992	Eh
Nuclear Repulsion	1998.3524365	Eh
Dispersion correction	-0.022291944	Eh

Report data

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