carpropamid_CONF24_water

Title:	carpropamid_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400132
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_CONF24_water
Cl	2.902109	2.047959	-1.510784
Cl	0.303011	1.627006	-0.315692
Cl	-5.105387	1.293599	0.094994
O	1.057881	-1.272288	1.856335
N	0.806768	-1.618841	-0.361428
C	2.455173	-0.034226	0.350078
C	2.630232	1.224622	1.172347
C	2.025180	1.298225	-0.186653
C	3.704487	-0.705102	-0.194356
C	1.361524	-1.016040	0.697948
C	1.876570	1.594881	2.420004
C	4.285148	-1.713177	0.786950
C	-0.390722	-2.444128	-0.264057
C	-1.612551	-1.552001	-0.191023
C	-0.429807	-3.431240	-1.417726
C	-2.076761	-0.877620	-1.317502
C	-2.251831	-1.332419	1.023158
C	-3.150014	-0.005844	-1.239014
C	-3.327311	-0.459957	1.123089
C	-3.765228	0.198340	-0.013069
H	3.664096	1.557743	1.195268
H	4.453991	0.058219	-0.403863
H	3.479891	-1.188533	-1.148288
H	1.933442	2.673564	2.567733
H	0.827354	1.315285	2.398079
H	2.333121	1.118942	3.286958
H	3.617449	-2.557828	0.959775
H	5.221209	-2.115503	0.400069
H	4.497663	-1.249231	1.750883
H	1.043861	-1.274137	-1.281993
H	-0.321911	-3.010242	0.665136
H	-0.416745	-2.931626	-2.387400
H	0.427325	-4.102823	-1.374420
H	-1.333927	-4.036033	-1.363958
H	-1.597978	-1.020098	-2.278384
H	-1.910588	-1.847174	1.912611
H	-3.499395	0.509464	-2.123519
H	-3.811324	-0.298892	2.076637

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	1.756254
Cl2	C8	1.758014
Cl3	C20	1.734156
O4	C10	1.224632
N5	C13	1.457588
N5	C10	1.339179
N5	H30	1.011174
C6	C8	1.499467
C6	C7	1.513760
C6	C10	1.510311
C6	C9	1.518970
C7	H21	1.086448
C7	C8	1.489425
C7	C11	1.503910
C9	H23	1.092765
C9	C12	1.521954
C9	H22	1.090096
C11	H25	1.086052
C11	H24	1.090236
C11	H26	1.089296
C12	H29	1.090677
C12	H27	1.090470
C12	H28	1.089841
C13	H31	1.090238
C13	C14	1.514626
C13	C15	1.518838
C14	C17	1.389651
C14	C16	1.392564
C15	H32	1.090895
C15	H34	1.089082
C15	H33	1.089759
C16	H35	1.082972
C16	C18	1.384928
C17	C19	1.388464
C17	H36	1.082842
C18	H37	1.081646
C18	C20	1.386766
C19	C20	1.384190
C19	H38	1.081418

Solvation input


CPCM Dielectric	-0.03220035Eh
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	-2093.12436164	Eh
Nuclear Repulsion	2058.06417038	Eh
Electronic Energy	-4151.18853202	Eh
One Electron Energy	-6968.13321731	Eh
Two Electron Energy	2816.94468529	Eh
Potential Energy	-4181.03722548	Eh
Kinetic Energy	2087.91286384	Eh
Virial Ratio	2.00249603
Dispersion correction	-0.022886385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19577	-18.80086	1.39491
y	-24.08900	22.96594	-1.12306
z	6.85571	-8.24754	-1.39182
μ [Debye]			5.76501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12436164	Eh
Final Single Point Energy	-2093.14724802
CPCM Dielectric	-0.03220035	Eh
Nuclear Repulsion	2058.06417038	Eh
Dispersion correction	-0.022886385	Eh

Report data

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