carpropamid_CONF77_octanol

Title:	carpropamid_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400156
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_CONF77_octanol
Cl	4.366991	1.797262	0.906639
Cl	3.668667	-0.953285	1.455096
Cl	-6.075616	0.972603	-0.675156
O	0.528798	-0.084554	1.777690
N	0.286057	-1.066918	-0.242087
C	1.921866	0.693774	0.024552
C	2.971176	0.226993	-0.971411
C	3.330996	0.450957	0.456992
C	1.409037	2.120572	-0.093218
C	0.858813	-0.206579	0.607623
C	3.066093	-1.126314	-1.624673
C	0.195916	2.232689	-1.005002
C	-0.841700	-1.912023	0.110983
C	-2.150289	-1.177201	-0.084482
C	-0.781601	-3.203865	-0.689906
C	-2.994210	-0.934701	0.991005
C	-2.534302	-0.729120	-1.346524
C	-4.203605	-0.273169	0.821351
C	-3.735274	-0.065534	-1.535597
C	-4.564512	0.153121	-0.444685
H	3.298734	1.028308	-1.628230
H	2.204043	2.759759	-0.479258
H	1.166191	2.493940	0.904765
H	4.096915	-1.314054	-1.928746
H	2.755976	-1.948258	-0.983253
H	2.454314	-1.153448	-2.527884
H	0.397636	1.818733	-1.995046
H	-0.680844	1.724208	-0.601014
H	-0.075526	3.280470	-1.138484
H	0.555744	-1.036962	-1.214082
H	-0.742832	-2.161395	1.168216
H	0.144189	-3.742118	-0.481613
H	-1.615256	-3.852524	-0.421813
H	-0.833745	-3.022246	-1.765334
H	-2.712841	-1.267468	1.982916
H	-1.893812	-0.895823	-2.205193
H	-4.849439	-0.095006	1.670723
H	-4.019689	0.273772	-2.522813

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	1.757272
Cl2	C8	1.755599
Cl3	C20	1.734388
O4	C10	1.221825
N5	C10	1.337998
N5	H30	1.009159
N5	C13	1.452824
C6	C7	1.520157
C6	C8	1.493858
C6	C9	1.520729
C6	C10	1.510195
C7	H21	1.086651
C7	C8	1.489955
C7	C11	1.505723
C9	C12	1.521704
C9	H22	1.090698
C9	H23	1.092862
C11	H25	1.087743
C11	H24	1.091009
C11	H26	1.091238
C12	H27	1.091896
C12	H29	1.090570
C12	H28	1.091085
C13	C14	1.513465
C13	H31	1.090735
C13	C15	1.521148
C14	C16	1.388410
C14	C17	1.393195
C15	H32	1.090958
C15	H34	1.091902
C15	H33	1.089777
C16	H35	1.083416
C16	C18	1.388900
C17	H36	1.084126
C17	C19	1.385074
C18	C20	1.383772
C18	H37	1.081793
C19	H38	1.081950
C19	C20	1.387636

Solvation input


CPCM Dielectric	-0.03162777Eh
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	-2093.13625829	Eh
Nuclear Repulsion	1993.20060382	Eh
Electronic Energy	-4086.33686211	Eh
One Electron Energy	-6837.90360099	Eh
Two Electron Energy	2751.56673888	Eh
Potential Energy	-4181.02783680	Eh
Kinetic Energy	2087.89157851	Eh
Virial Ratio	2.00251195
Dispersion correction	-0.022134752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36864	2.47623	0.10759
y	-8.95782	7.93064	-1.02718
z	-16.03395	13.20191	-2.83205
μ [Debye]			7.66223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13625829	Eh
Final Single Point Energy	-2093.15839304
CPCM Dielectric	-0.03162777	Eh
Nuclear Repulsion	1993.20060382	Eh
Dispersion correction	-0.022134752	Eh

Report data

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