carpropamid_CONF53_gas

Title:	carpropamid_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400200
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_CONF53_gas
Cl	4.032609	1.562232	-1.123797
Cl	1.170614	1.628690	-1.468518
Cl	-5.698832	0.772992	0.531745
O	0.629770	-0.930958	1.849490
N	0.653847	-1.296934	-0.373359
C	2.366654	0.115681	0.625880
C	2.305227	1.551273	1.088730
C	2.481784	1.243589	-0.360108
C	3.601726	-0.698526	0.982079
C	1.113105	-0.724067	0.757993
C	1.055856	2.189503	1.632097
C	3.902375	-1.832239	0.010781
C	-0.513600	-2.155668	-0.369293
C	-1.793295	-1.388687	-0.117321
C	-0.575532	-2.920217	-1.686221
C	-2.676342	-1.799634	0.870231
C	-2.130194	-0.282365	-0.889182
C	-3.879694	-1.143165	1.077610
C	-3.324889	0.389255	-0.693388
C	-4.199273	-0.052051	0.287998
H	3.214704	1.897896	1.571761
H	3.445093	-1.093534	1.988548
H	4.464674	-0.034489	1.047947
H	1.113048	3.272824	1.527258
H	0.149844	1.851287	1.134999
H	0.952805	1.951351	2.689283
H	3.110629	-2.580682	-0.002327
H	4.034532	-1.458808	-1.005101
H	4.824354	-2.339146	0.294384
H	1.060628	-1.038007	-1.256088
H	-0.388331	-2.876478	0.443084
H	-0.691543	-2.245578	-2.536797
H	0.327989	-3.512827	-1.836696
H	-1.429160	-3.595606	-1.690409
H	-2.419930	-2.641584	1.501472
H	-1.451639	0.073821	-1.654304
H	-4.556960	-1.471488	1.853763
H	-3.576517	1.248514	-1.299556

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	1.757786
Cl2	C8	1.759557
Cl3	C20	1.728811
O4	C10	1.211521
N5	H30	1.005845
N5	C10	1.348722
N5	C13	1.449266
C6	C8	1.502532
C6	C7	1.509612
C6	C9	1.521583
C6	C10	1.514601
C7	C8	1.491634
C7	C11	1.504498
C7	H21	1.086561
C9	H23	1.090854
C9	H22	1.092495
C9	C12	1.522864
C11	H24	1.089884
C11	H26	1.088567
C11	H25	1.087361
C12	H29	1.089693
C12	H28	1.090382
C12	H27	1.089587
C13	C14	1.513066
C13	H31	1.093259
C13	C15	1.524031
C14	C17	1.390402
C14	C16	1.387050
C15	H33	1.090953
C15	H32	1.091822
C15	H34	1.088508
C16	H35	1.083094
C16	C18	1.386367
C17	H36	1.082921
C17	C19	1.384451
C18	C20	1.384250
C18	H37	1.081156
C19	C20	1.386512
C19	H38	1.081241

Total SCF energy

	Value	Units
Total Energy	-2093.11100000	Eh
Nuclear Repulsion	2028.21819568	Eh
Electronic Energy	-4121.32919567	Eh
One Electron Energy	-6907.81029274	Eh
Two Electron Energy	2786.48109707	Eh
Potential Energy	-4181.05105235	Eh
Kinetic Energy	2087.94005235	Eh
Virial Ratio	2.00247658
Dispersion correction	-0.022619626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61992	-11.83815	0.78178
y	-19.13145	18.47484	-0.65661
z	5.66993	-6.16407	-0.49414
μ [Debye]			2.88300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.111	Eh
Final Single Point Energy	-2093.13361962
Nuclear Repulsion	2028.21819568	Eh
Dispersion correction	-0.022619626	Eh

Report data

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