carpropamid_CONF78_water

Title:	carpropamid_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400114
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_CONF78_water
Cl	4.168327	2.035145	0.903806
Cl	3.395823	-0.516052	2.021441
Cl	-5.816181	1.009410	-1.296735
O	0.211282	0.328879	1.622301
N	0.342022	-1.217306	-0.013672
C	1.889457	0.647628	-0.023048
C	3.078679	-0.011528	-0.700844
C	3.218330	0.579726	0.659566
C	1.405476	1.975450	-0.583278
C	0.749786	-0.110474	0.612766
C	3.286138	-1.477275	-0.969170
C	0.344696	1.795940	-1.660234
C	-0.847799	-1.951212	0.388363
C	-2.099518	-1.211570	-0.031054
C	-0.792032	-3.358039	-0.187666
C	-2.339901	-0.935533	-1.374906
C	-3.024366	-0.785347	0.912782
C	-3.478853	-0.254794	-1.771447
C	-4.174064	-0.104309	0.534583
C	-4.388974	0.155424	-0.808101
H	3.492555	0.615412	-1.485563
H	2.252747	2.516380	-1.003965
H	1.015642	2.588736	0.231784
H	2.793510	-1.764242	-1.898872
H	4.351026	-1.673624	-1.092062
H	2.919125	-2.125757	-0.178391
H	-0.583704	1.382769	-1.264118
H	0.101842	2.757496	-2.111884
H	0.693801	1.136019	-2.455685
H	0.756798	-1.454705	-0.902770
H	-0.840413	-2.025946	1.477263
H	-0.757865	-3.345880	-1.278249
H	0.087703	-3.889542	0.175476
H	-1.673999	-3.920482	0.114099
H	-1.630797	-1.248666	-2.132000
H	-2.852572	-0.985162	1.963410
H	-3.653082	-0.047032	-2.818551
H	-4.885150	0.222757	1.281036

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	1.755105
Cl2	C8	1.756968
Cl3	C20	1.733486
O4	C10	1.225634
N5	C10	1.335580
N5	H30	1.009402
N5	C13	1.454622
C6	C8	1.495485
C6	C9	1.520265
C6	C7	1.519257
C6	C10	1.509248
C7	C8	1.489899
C7	C11	1.504477
C7	H21	1.086338
C9	H23	1.091978
C9	H22	1.089702
C9	C12	1.522272
C11	H25	1.089790
C11	H24	1.090586
C11	H26	1.086535
C12	H29	1.090923
C12	H27	1.090663
C12	H28	1.089750
C13	H31	1.091487
C13	C15	1.521211
C13	C14	1.513202
C14	C16	1.392810
C14	C17	1.388465
C15	H34	1.088701
C15	H32	1.091186
C15	H33	1.090092
C16	C18	1.384869
C16	H35	1.083546
C17	C19	1.388759
C17	H36	1.083171
C18	H37	1.081641
C18	C20	1.387312
C19	H38	1.081576
C19	C20	1.384358

Solvation input


CPCM Dielectric	-0.03975396Eh
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	-2093.12522668	Eh
Nuclear Repulsion	2003.85073823	Eh
Electronic Energy	-4096.97596491	Eh
One Electron Energy	-6859.41781597	Eh
Two Electron Energy	2762.44185106	Eh
Potential Energy	-4181.03522078	Eh
Kinetic Energy	2087.90999410	Eh
Virial Ratio	2.00249782
Dispersion correction	-0.022444049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29738	0.94911	0.65173
y	-14.18778	12.22410	-1.96368
z	-15.09627	12.41163	-2.68464
μ [Debye]			8.61520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12522668	Eh
Final Single Point Energy	-2093.14767073
CPCM Dielectric	-0.03975396	Eh
Nuclear Repulsion	2003.85073823	Eh
Dispersion correction	-0.022444049	Eh

Report data

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