carpropamid_CONF79_octanol

Title:	carpropamid_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400154
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_CONF79_octanol
Cl	4.548565	1.294686	1.202476
Cl	3.960760	-1.285016	0.042097
Cl	-6.157711	0.902655	0.387043
O	1.006433	-1.244486	1.387994
N	0.227165	-0.735460	-0.674632
C	1.949898	0.642496	0.303364
C	2.738145	1.020226	-0.939490
C	3.417717	0.375582	0.219986
C	1.437262	1.768685	1.187898
C	1.029839	-0.553642	0.381481
C	2.660354	0.370344	-2.295119
C	0.070935	2.278604	0.752516
C	-0.843022	-1.716345	-0.732000
C	-2.177256	-1.058908	-0.446867
C	-0.825773	-2.425670	-2.079204
C	-2.677554	-0.071041	-1.292429
C	-2.927621	-1.421896	0.664242
C	-3.896152	0.536904	-1.042041
C	-4.153375	-0.825587	0.930786
C	-4.627686	0.150273	0.071505
H	2.917885	2.090256	-1.001844
H	2.147736	2.595728	1.163332
H	1.398093	1.419872	2.222627
H	3.597376	0.528712	-2.830606
H	2.475829	-0.700853	-2.259948
H	1.868261	0.830626	-2.887633
H	-0.714584	1.532684	0.878557
H	-0.212362	3.146485	1.348695
H	0.074861	2.588381	-0.294270
H	0.278153	-0.071069	-1.432522
H	-0.646771	-2.451016	0.048656
H	0.120763	-2.947641	-2.223130
H	-1.628514	-3.161026	-2.131333
H	-0.957224	-1.728176	-2.908452
H	-2.116397	0.238864	-2.166672
H	-2.557570	-2.184074	1.339321
H	-4.270151	1.301650	-1.709496
H	-4.724380	-1.122706	1.800150

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	1.757514
Cl2	C8	1.756168
Cl3	C20	1.733961
O4	C10	1.221017
N5	C10	1.338924
N5	H30	1.009164
N5	C13	1.452834
C6	C7	1.519440
C6	C9	1.521019
C6	C8	1.494218
C6	C10	1.511078
C7	H21	1.086811
C7	C11	1.505366
C7	C8	1.490560
C9	H22	1.090586
C9	H23	1.092643
C9	C12	1.521980
C11	H24	1.090796
C11	H25	1.087543
C11	H26	1.091029
C12	H29	1.091668
C12	H28	1.090369
C12	H27	1.090561
C13	C14	1.514498
C13	C15	1.522629
C13	H31	1.089807
C14	C17	1.389018
C14	C16	1.393253
C15	H34	1.091526
C15	H33	1.089889
C15	H32	1.090458
C16	H35	1.084084
C16	C18	1.384656
C17	C19	1.388922
C17	H36	1.083321
C18	C20	1.387303
C18	H37	1.081761
C19	C20	1.384066
C19	H38	1.081721

Solvation input


CPCM Dielectric	-0.03128937Eh
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	-2093.13561979	Eh
Nuclear Repulsion	1987.32762814	Eh
Electronic Energy	-4080.46324794	Eh
One Electron Energy	-6825.93911171	Eh
Two Electron Energy	2745.47586377	Eh
Potential Energy	-4181.02502996	Eh
Kinetic Energy	2087.88941017	Eh
Virial Ratio	2.00251269
Dispersion correction	-0.021992171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.66421	5.03460	-0.62962
y	0.81569	0.09464	0.91033
z	-14.62763	12.04135	-2.58628
μ [Debye]			7.15052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13561979	Eh
Final Single Point Energy	-2093.15761196
CPCM Dielectric	-0.03128937	Eh
Nuclear Repulsion	1987.32762814	Eh
Dispersion correction	-0.021992171	Eh

Report data

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