carpropamid_CONF52_octanol

Title:	carpropamid_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400165
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_CONF52_octanol
Cl	3.173313	2.087572	-1.181776
Cl	0.661051	1.861344	0.226973
Cl	-5.535845	1.021595	-0.753846
O	1.636185	-1.598275	2.061026
N	0.629923	-1.287690	0.056917
C	2.671373	-0.104806	0.525865
C	3.044360	1.049586	1.429522
C	2.327543	1.306906	0.148761
C	3.806009	-0.827046	-0.187989
C	1.580705	-1.052920	0.967750
C	2.426259	1.327544	2.771628
C	3.431571	-1.465658	-1.517034
C	-0.517847	-2.156622	0.262732
C	-1.789928	-1.382503	-0.003314
C	-0.410065	-3.417795	-0.584608
C	-2.675830	-1.105291	1.030552
C	-2.090223	-0.911333	-1.279103
C	-3.833190	-0.371998	0.809975
C	-3.237506	-0.172527	-1.518210
C	-4.101295	0.092414	-0.466080
H	4.101781	1.296356	1.391057
H	4.188266	-1.588794	0.496882
H	4.627832	-0.125493	-0.337110
H	2.954818	0.770585	3.544912
H	2.518993	2.388400	3.007411
H	1.373496	1.063059	2.833902
H	2.754810	-2.311672	-1.396299
H	2.961433	-0.750118	-2.192988
H	4.327972	-1.840002	-2.013302
H	0.690035	-0.807340	-0.829244
H	-0.508630	-2.444791	1.313671
H	0.485357	-3.979910	-0.317129
H	-1.273348	-4.062840	-0.419523
H	-0.359350	-3.188321	-1.649994
H	-2.463770	-1.460499	2.031685
H	-1.423255	-1.111775	-2.109839
H	-4.509585	-0.164180	1.628090
H	-3.451744	0.191965	-2.513905

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	1.759288
Cl2	C8	1.758043
Cl3	C20	1.733240
O4	C10	1.223006
N5	H30	1.009768
N5	C13	1.454228
N5	C10	1.337430
C6	C8	1.501119
C6	C7	1.512725
C6	C9	1.522701
C6	C10	1.511205
C7	C11	1.503515
C7	C8	1.490097
C7	H21	1.086515
C9	H23	1.090783
C9	H22	1.093357
C9	C12	1.521312
C11	H25	1.090692
C11	H26	1.087263
C11	H24	1.089746
C12	H29	1.090848
C12	H28	1.090844
C12	H27	1.090102
C13	C14	1.512690
C13	H31	1.089770
C13	C15	1.523207
C14	C16	1.389442
C14	C17	1.392773
C15	H34	1.090998
C15	H33	1.090226
C15	H32	1.090550
C16	C18	1.387752
C16	H35	1.083240
C17	H36	1.084041
C17	C19	1.385375
C18	C20	1.384151
C18	H37	1.081670
C19	C20	1.386832
C19	H38	1.081740

Solvation input


CPCM Dielectric	-0.02599315Eh
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	-2093.13482114	Eh
Nuclear Repulsion	2020.89216337	Eh
Electronic Energy	-4114.02698451	Eh
One Electron Energy	-6893.10829437	Eh
Two Electron Energy	2779.08130987	Eh
Potential Energy	-4181.02880001	Eh
Kinetic Energy	2087.89397888	Eh
Virial Ratio	2.00251011
Dispersion correction	-0.022097168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.27894	-17.53170	0.74724
y	-23.85847	23.12064	-0.73783
z	4.47070	-5.45261	-0.98191
μ [Debye]			3.65429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13482114	Eh
Final Single Point Energy	-2093.1569183
CPCM Dielectric	-0.02599315	Eh
Nuclear Repulsion	2020.89216337	Eh
Dispersion correction	-0.022097168	Eh

Report data

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