carpropamid_CONF95_water

Title:	carpropamid_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400110
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_CONF95_water
Cl	4.112920	2.082271	0.425836
Cl	3.536483	-0.316557	1.928321
Cl	-5.936191	1.172218	-0.540822
O	0.422541	-0.020083	1.588689
N	0.283069	-1.317750	-0.251063
C	1.904159	0.453130	-0.227584
C	3.120000	-0.226085	-0.831058
C	3.240463	0.554696	0.433990
C	1.330345	1.656167	-0.964757
C	0.820994	-0.328828	0.472322
C	3.353665	-1.710121	-0.890380
C	0.630557	2.674336	-0.076763
C	-0.896574	-2.052051	0.176441
C	-2.150217	-1.222261	0.000014
C	-0.970908	-3.368241	-0.583309
C	-2.939216	-0.888409	1.093320
C	-2.541839	-0.786058	-1.263443
C	-4.106076	-0.151517	0.939175
C	-3.700991	-0.047930	-1.437279
C	-4.477428	0.259775	-0.329279
H	3.504016	0.299167	-1.700819
H	0.635417	1.281083	-1.720204
H	2.134539	2.141919	-1.518398
H	2.985294	-2.245093	-0.018390
H	2.866747	-2.129332	-1.771510
H	4.421470	-1.910693	-0.980776
H	-0.294100	2.288015	0.349530
H	1.269508	3.001567	0.743292
H	0.371111	3.556261	-0.662555
H	0.618994	-1.472858	-1.191046
H	-0.782282	-2.276929	1.238775
H	-1.027516	-3.208700	-1.660989
H	-0.095801	-3.983485	-0.375602
H	-1.854567	-3.926199	-0.280931
H	-2.648595	-1.212443	2.085260
H	-1.940810	-1.023758	-2.133267
H	-4.711730	0.097191	1.800133
H	-3.995944	0.280212	-2.424900

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	1.759185
Cl2	C8	1.754917
Cl3	C20	1.733578
O4	C10	1.224893
N5	C13	1.453793
N5	C10	1.338139
N5	H30	1.010184
C6	C9	1.523150
C6	C8	1.494558
C6	C7	1.517822
C6	C10	1.508169
C7	H21	1.086205
C7	C11	1.503490
C7	C8	1.491468
C9	C12	1.521481
C9	H22	1.092846
C9	H23	1.090505
C11	H26	1.090233
C11	H25	1.090512
C11	H24	1.087317
C12	H29	1.090072
C12	H28	1.089876
C12	H27	1.089018
C13	H31	1.091873
C13	C14	1.513704
C13	C15	1.521546
C14	C16	1.388990
C14	C17	1.392826
C15	H33	1.089715
C15	H32	1.090895
C15	H34	1.087935
C16	C18	1.388644
C16	H35	1.083238
C17	H36	1.083666
C17	C19	1.385166
C18	C20	1.384211
C18	H37	1.081629
C19	C20	1.387516
C19	H38	1.081698

Solvation input


CPCM Dielectric	-0.04042906Eh
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	-2093.12446704	Eh
Nuclear Repulsion	1995.54486131	Eh
Electronic Energy	-4088.66932835	Eh
One Electron Energy	-6843.06456964	Eh
Two Electron Energy	2754.39524129	Eh
Potential Energy	-4181.02132722	Eh
Kinetic Energy	2087.89686018	Eh
Virial Ratio	2.00250377
Dispersion correction	-0.021718520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31986	0.66310	0.34324
y	-14.23397	12.27855	-1.95542
z	-13.31011	10.35794	-2.95218
μ [Debye]			9.04281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12446704	Eh
Final Single Point Energy	-2093.14618556
CPCM Dielectric	-0.04042906	Eh
Nuclear Repulsion	1995.54486131	Eh
Dispersion correction	-0.021718520	Eh

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