carpropamid_CONF36_gas

Title:	carpropamid_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400205
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_CONF36_gas
Cl	3.374429	1.975335	-1.124598
Cl	0.599004	1.669778	-0.368655
Cl	-5.255752	1.309667	0.019411
O	1.312513	-1.563183	1.988310
N	0.732440	-1.474516	-0.200290
C	2.570232	-0.115261	0.588584
C	2.651883	1.123762	1.448222
C	2.257671	1.238590	0.014739
C	3.871404	-0.814732	0.224328
C	1.458258	-1.101518	0.875642
C	1.710121	1.435505	2.578979
C	3.842872	-1.566401	-1.099582
C	-0.445713	-2.322108	-0.117046
C	-1.691597	-1.457735	-0.108453
C	-0.406260	-3.372509	-1.216418
C	-2.056370	-0.815207	1.072656
C	-2.454196	-1.226111	-1.245316
C	-3.146646	0.035074	1.120774
C	-3.550177	-0.375319	-1.215013
C	-3.889791	0.251897	-0.029775
H	3.671290	1.447525	1.639620
H	4.109195	-1.499138	1.042481
H	4.675023	-0.077159	0.204643
H	1.742293	2.501918	2.801674
H	0.678721	1.170611	2.362283
H	2.009405	0.888434	3.470991
H	3.581136	-0.904081	-1.925329
H	4.826074	-1.983440	-1.316459
H	3.134172	-2.393208	-1.087528
H	0.840039	-0.938622	-1.046711
H	-0.381909	-2.833307	0.844045
H	-0.350066	-2.929956	-2.212624
H	0.470560	-4.006119	-1.090352
H	-1.291935	-4.006242	-1.181990
H	-1.474705	-0.982593	1.971077
H	-2.209084	-1.711470	-2.181126
H	-3.420319	0.524045	2.045371
H	-4.135356	-0.205285	-2.108004

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	1.757279
Cl2	C8	1.756158
Cl3	C20	1.728336
O4	C10	1.213427
N5	H30	1.007566
N5	C10	1.350396
N5	C13	1.453749
C6	C8	1.503298
C6	C7	1.510239
C6	C9	1.521509
C6	C10	1.513800
C7	H21	1.086575
C7	C8	1.491128
C7	C11	1.504231
C9	H22	1.092854
C9	C12	1.522681
C9	H23	1.090965
C11	H24	1.089892
C11	H26	1.088367
C11	H25	1.086698
C12	H28	1.089790
C12	H27	1.090427
C12	H29	1.089041
C13	H31	1.090455
C13	C14	1.516391
C13	C15	1.521025
C14	C17	1.388404
C14	C16	1.393169
C15	H34	1.089598
C15	H32	1.091530
C15	H33	1.089113
C16	H35	1.083288
C16	C18	1.383472
C17	H36	1.082309
C17	C19	1.387782
C18	H37	1.081143
C18	C20	1.386737
C19	C20	1.383303
C19	H38	1.081101

Total SCF energy

	Value	Units
Total Energy	-2093.11019982	Eh
Nuclear Repulsion	2045.35325416	Eh
Electronic Energy	-4138.46345398	Eh
One Electron Energy	-6942.03704800	Eh
Two Electron Energy	2803.57359402	Eh
Potential Energy	-4181.05279533	Eh
Kinetic Energy	2087.94259551	Eh
Virial Ratio	2.00247497
Dispersion correction	-0.022960167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77452	-16.15714	0.61738
y	-23.61969	23.03848	-0.58121
z	3.57164	-4.13356	-0.56192
μ [Debye]			2.58555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11019982	Eh
Final Single Point Energy	-2093.13315999
Nuclear Repulsion	2045.35325416	Eh
Dispersion correction	-0.022960167	Eh

Report data

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