carpropamid_CONF41_water

Title:	carpropamid_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400126
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_CONF41_water
Cl	3.207949	1.852097	-1.617629
Cl	0.457379	1.634517	-0.759319
Cl	-5.138988	1.238533	0.426609
O	0.879459	-1.116412	1.814148
N	0.789726	-1.595090	-0.390298
C	2.429176	-0.013213	0.359208
C	2.537496	1.317324	1.070371
C	2.128302	1.266839	-0.361655
C	3.716547	-0.765598	0.064466
C	1.276646	-0.937220	0.668579
C	1.628130	1.820438	2.157895
C	4.147858	-1.645042	1.228518
C	-0.409491	-2.419884	-0.322654
C	-1.633704	-1.543803	-0.158046
C	-0.476558	-3.311380	-1.551558
C	-2.327970	-1.520736	1.044935
C	-2.052444	-0.701052	-1.184773
C	-3.413058	-0.674991	1.234216
C	-3.133268	0.148523	-1.016413
C	-3.800276	0.158783	0.199984
H	3.569208	1.628268	1.210558
H	4.507105	-0.045508	-0.147335
H	3.592222	-1.365791	-0.839955
H	0.586407	1.542471	2.024131
H	1.955520	1.436215	3.123153
H	1.682040	2.908382	2.200753
H	5.115039	-2.099292	1.015100
H	4.251508	-1.064182	2.145979
H	3.445468	-2.456502	1.420077
H	1.103323	-1.316779	-1.309934
H	-0.324891	-3.059407	0.557565
H	-0.507315	-2.731994	-2.475540
H	0.390314	-3.970554	-1.594776
H	-1.369620	-3.933179	-1.516031
H	-2.021979	-2.170484	1.855518
H	-1.528227	-0.690074	-2.132442
H	-3.938236	-0.665742	2.179524
H	-3.445063	0.799540	-1.821898

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	1.756598
Cl2	C8	1.756504
Cl3	C20	1.734753
O4	C10	1.225641
N5	C10	1.338322
N5	H30	1.010708
N5	C13	1.457046
C6	C7	1.512552
C6	C8	1.499567
C6	C10	1.509246
C6	C9	1.519961
C7	H21	1.086632
C7	C8	1.490197
C7	C11	1.504254
C9	H22	1.090124
C9	H23	1.092550
C9	C12	1.521338
C11	H26	1.090122
C11	H25	1.089282
C11	H24	1.086437
C12	H27	1.089646
C12	H28	1.090815
C12	H29	1.090190
C13	C14	1.514368
C13	H31	1.091298
C13	C15	1.519693
C14	C17	1.392746
C14	C16	1.389137
C15	H33	1.089883
C15	H32	1.091044
C15	H34	1.088786
C16	H35	1.082981
C16	C18	1.388714
C17	H36	1.083051
C17	C19	1.385028
C18	C20	1.383746
C18	H37	1.081436
C19	C20	1.387309
C19	H38	1.081594

Solvation input


CPCM Dielectric	-0.03268771Eh
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	-2093.12460310	Eh
Nuclear Repulsion	2054.65031589	Eh
Electronic Energy	-4147.77491899	Eh
One Electron Energy	-6961.35608686	Eh
Two Electron Energy	2813.58116788	Eh
Potential Energy	-4181.03602692	Eh
Kinetic Energy	2087.91142382	Eh
Virial Ratio	2.00249684
Dispersion correction	-0.022836431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.09943	-16.65927	1.44016
y	-22.70828	21.51031	-1.19797
z	8.11133	-9.44001	-1.32867
μ [Debye]			5.83759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1246031	Eh
Final Single Point Energy	-2093.14743953
CPCM Dielectric	-0.03268771	Eh
Nuclear Repulsion	2054.65031589	Eh
Dispersion correction	-0.022836431	Eh

Report data

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