carpropamid_CONF103_water

Title:	carpropamid_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400146
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_CONF103_water
Cl	4.407994	1.655373	0.894559
Cl	3.924648	-1.191058	0.796611
Cl	-6.243308	0.896559	0.204002
O	0.869126	-0.889561	1.457297
N	0.180570	-0.841099	-0.697762
C	1.949668	0.631473	-0.035603
C	2.926270	0.489500	-1.189466
C	3.400841	0.381232	0.219137
C	1.361472	2.012718	0.219776
C	0.968150	-0.459728	0.314004
C	2.980172	-0.669154	-2.146176
C	0.962279	2.278374	1.663325
C	-0.907624	-1.795329	-0.570052
C	-2.233218	-1.095933	-0.362807
C	-0.935013	-2.706113	-1.789547
C	-2.723402	-0.200277	-1.311016
C	-2.999689	-1.354418	0.766103
C	-3.951694	0.417597	-1.143453
C	-4.234209	-0.745551	0.951282
C	-4.700024	0.134979	-0.009677
H	3.166200	1.439648	-1.658329
H	0.494337	2.128283	-0.435228
H	2.081640	2.763389	-0.107429
H	2.282680	-0.507637	-2.969199
H	3.980326	-0.747041	-2.574765
H	2.738357	-1.624644	-1.685561
H	1.784875	2.083243	2.351741
H	0.676699	3.324030	1.780087
H	0.109648	1.676922	1.976516
H	0.312953	-0.408051	-1.600933
H	-0.700854	-2.404067	0.310132
H	-1.745169	-3.429250	-1.701798
H	-1.088229	-2.139497	-2.709850
H	0.002042	-3.256306	-1.879186
H	-2.147100	0.023064	-2.201479
H	-2.636639	-2.045559	1.517101
H	-4.320283	1.107639	-1.890580
H	-4.819991	-0.958896	1.835174

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	1.758973
Cl2	C8	1.754977
Cl3	C20	1.734182
O4	C10	1.225431
N5	H30	1.010333
N5	C13	1.452939
N5	C10	1.337683
C6	C9	1.522836
C6	C7	1.518324
C6	C8	1.494462
C6	C10	1.508749
C7	C8	1.490336
C7	C11	1.503555
C7	H21	1.086361
C9	H23	1.090510
C9	H22	1.092844
C9	C12	1.521105
C11	H25	1.090900
C11	H24	1.090848
C11	H26	1.087935
C12	H27	1.090255
C12	H28	1.090223
C12	H29	1.089409
C13	C14	1.513045
C13	H31	1.089972
C13	C15	1.522316
C14	C17	1.388787
C14	C16	1.393406
C15	H34	1.090330
C15	H33	1.091552
C15	H32	1.089486
C16	H35	1.083942
C16	C18	1.385116
C17	H36	1.083272
C17	C19	1.388902
C18	H37	1.081765
C18	C20	1.387559
C19	H38	1.081629
C19	C20	1.384109

Solvation input


CPCM Dielectric	-0.04009520Eh
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	-2093.12395858	Eh
Nuclear Repulsion	1977.70720627	Eh
Electronic Energy	-4070.83116485	Eh
One Electron Energy	-6807.03825750	Eh
Two Electron Energy	2736.20709264	Eh
Potential Energy	-4181.01395011	Eh
Kinetic Energy	2087.88999153	Eh
Virial Ratio	2.00250682
Dispersion correction	-0.021216676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35858	1.96872	-0.38986
y	-4.13631	4.28033	0.14402
z	-14.06000	10.81939	-3.24060
μ [Debye]			8.30442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12395858	Eh
Final Single Point Energy	-2093.14517526
CPCM Dielectric	-0.0400952	Eh
Nuclear Repulsion	1977.70720627	Eh
Dispersion correction	-0.021216676	Eh

Report data

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