carpropamid_CONF17_water

Title:	carpropamid_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400135
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_CONF17_water
Cl	3.496897	1.840481	-1.145927
Cl	0.632390	1.565475	-0.882019
Cl	-5.161109	1.260860	0.375705
O	0.853496	-1.332881	1.917294
N	0.762638	-1.562011	-0.325390
C	2.387776	-0.049076	0.633589
C	2.299301	1.287501	1.338022
C	2.190277	1.218209	-0.146283
C	3.741327	-0.744969	0.614143
C	1.244306	-1.020784	0.796900
C	1.153746	1.727039	2.208570
C	3.980466	-1.644185	-0.589398
C	-0.429948	-2.398688	-0.355396
C	-1.659224	-1.527558	-0.198975
C	-0.433156	-3.228826	-1.628469
C	-2.067701	-0.676882	-1.223293
C	-2.361835	-1.509052	0.999807
C	-3.147607	0.174372	-1.058010
C	-3.444698	-0.659876	1.186187
C	-3.822923	0.180409	0.153685
H	3.261614	1.650438	1.687259
H	3.824780	-1.324003	1.537324
H	4.523532	0.013445	0.667996
H	0.184385	1.362482	1.875323
H	1.308419	1.378378	3.229696
H	1.111203	2.816556	2.235322
H	3.333920	-2.521320	-0.585682
H	3.821117	-1.111996	-1.527847
H	5.010635	-2.002566	-0.586419
H	1.103762	-1.217745	-1.212617
H	-0.380420	-3.080485	0.494952
H	-1.330523	-3.844011	-1.673134
H	-0.405956	-2.606971	-2.524343
H	0.431177	-3.892489	-1.652289
H	-1.538050	-0.662539	-2.167597
H	-2.064535	-2.164711	1.808649
H	-3.452704	0.829244	-1.862828
H	-3.976547	-0.653750	2.127758

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	1.758911
Cl2	C8	1.757530
Cl3	C20	1.734188
O4	C10	1.226955
N5	C10	1.335839
N5	H30	1.010968
N5	C13	1.457117
C6	C7	1.513437
C6	C8	1.501072
C6	C9	1.522086
C6	C10	1.509440
C7	H21	1.086157
C7	C8	1.489916
C7	C11	1.504441
C9	H22	1.092935
C9	C12	1.521278
C9	H23	1.090842
C11	H25	1.090040
C11	H26	1.090675
C11	H24	1.087941
C12	H27	1.089679
C12	H29	1.090731
C12	H28	1.090552
C13	C14	1.514746
C13	H31	1.091051
C13	C15	1.519820
C14	C16	1.392742
C14	C17	1.389634
C15	H33	1.090887
C15	H32	1.088905
C15	H34	1.089994
C16	H35	1.082795
C16	C18	1.384972
C17	H36	1.082821
C17	C19	1.388679
C18	C20	1.387189
C18	H37	1.081514
C19	C20	1.383905
C19	H38	1.081414

Solvation input


CPCM Dielectric	-0.03112609Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.12291572	Eh
Nuclear Repulsion	2058.56564207	Eh
Electronic Energy	-4151.68855780	Eh
One Electron Energy	-6968.93316380	Eh
Two Electron Energy	2817.24460600	Eh
Potential Energy	-4181.02182288	Eh
Kinetic Energy	2087.89890715	Eh
Virial Ratio	2.00250204
Dispersion correction	-0.023260798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.32406	-14.10915	1.21490
y	-22.21403	21.24272	-0.97131
z	3.91422	-5.17017	-1.25595
μ [Debye]			5.08159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12291572	Eh
Final Single Point Energy	-2093.14617652
CPCM Dielectric	-0.03112609	Eh
Nuclear Repulsion	2058.56564207	Eh
Dispersion correction	-0.023260798	Eh

Report data

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