carpropamid_CONF113_octanol

Title:	carpropamid_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400187
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_CONF113_octanol
Cl	3.983437	2.241079	0.133310
Cl	3.493646	0.115882	2.024629
Cl	-5.820372	1.046563	-0.848911
O	0.395353	0.053906	1.547912
N	0.345682	-1.423731	-0.157290
C	1.901687	0.389646	-0.285932
C	3.178494	-0.310649	-0.715244
C	3.198618	0.686983	0.392895
C	1.289310	1.410220	-1.236237
C	0.830730	-0.348110	0.481300
C	3.475637	-1.766990	-0.484122
C	0.479139	2.501167	-0.551318
C	-0.834430	-2.142385	0.292019
C	-2.090239	-1.345872	0.005993
C	-0.861490	-3.517559	-0.358200
C	-2.919895	-0.931766	1.039238
C	-2.429696	-0.999344	-1.299332
C	-4.071313	-0.198306	0.787125
C	-3.572521	-0.265459	-1.570935
C	-4.387309	0.128393	-0.519656
H	3.584047	0.065552	-1.650237
H	0.656557	0.868477	-1.944887
H	2.084312	1.857943	-1.834035
H	3.032092	-2.163456	0.426516
H	3.105453	-2.361885	-1.319768
H	4.553521	-1.921622	-0.425110
H	0.184814	3.256691	-1.280541
H	-0.435567	2.117645	-0.099824
H	1.053439	3.003252	0.227699
H	0.718451	-1.654788	-1.066459
H	-0.752839	-2.277218	1.372515
H	-0.926007	-3.450705	-1.445847
H	0.037713	-4.080763	-0.105115
H	-1.723110	-4.084196	-0.007418
H	-2.671395	-1.182916	2.063047
H	-1.797745	-1.299976	-2.126731
H	-4.705945	0.116986	1.604109
H	-3.823785	-0.005966	-2.590516

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	1.760267
Cl2	C8	1.753783
Cl3	C20	1.733527
O4	C10	1.220177
N5	C10	1.341652
N5	H30	1.009422
N5	C13	1.452930
C6	C8	1.493735
C6	C9	1.523042
C6	C10	1.509926
C6	C7	1.518209
C7	C11	1.504208
C7	H21	1.086376
C7	C8	1.491190
C9	H23	1.090801
C9	C12	1.521728
C9	H22	1.093639
C11	H24	1.087740
C11	H26	1.090517
C11	H25	1.090523
C12	H29	1.090311
C12	H27	1.090509
C12	H28	1.089781
C13	H31	1.091929
C13	C14	1.514365
C13	C15	1.521388
C14	C17	1.392547
C14	C16	1.388311
C15	H34	1.089272
C15	H33	1.090787
C15	H32	1.091608
C16	C18	1.388268
C16	H35	1.083057
C17	C19	1.385065
C17	H36	1.083665
C18	C20	1.383569
C18	H37	1.081494
C19	C20	1.387150
C19	H38	1.081673

Solvation input


CPCM Dielectric	-0.03241593Eh
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	-2093.13590367	Eh
Nuclear Repulsion	2000.27561252	Eh
Electronic Energy	-4093.41151620	Eh
One Electron Energy	-6852.43083479	Eh
Two Electron Energy	2759.01931859	Eh
Potential Energy	-4181.03334711	Eh
Kinetic Energy	2087.89744344	Eh
Virial Ratio	2.00250896
Dispersion correction	-0.021993360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19858	0.23065	0.42923
y	-17.25226	15.03998	-2.21228
z	-11.70605	9.22997	-2.47608
μ [Debye]			8.51006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13590367	Eh
Final Single Point Energy	-2093.15789703
CPCM Dielectric	-0.03241593	Eh
Nuclear Repulsion	2000.27561252	Eh
Dispersion correction	-0.021993360	Eh

Report data

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