carpropamid_CONF27_octanol

Title:	carpropamid_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400175
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_CONF27_octanol
Cl	3.176406	1.949108	-1.586027
Cl	0.492109	1.740706	-0.531014
Cl	-5.268325	1.129811	0.221173
O	1.008311	-1.122902	1.849308
N	0.788882	-1.534080	-0.359751
C	2.500974	-0.009320	0.340987
C	2.702849	1.277108	1.111625
C	2.180065	1.316154	-0.282945
C	3.733550	-0.778585	-0.106539
C	1.346547	-0.919295	0.693340
C	1.896732	1.740728	2.294128
C	4.209517	-1.774974	0.940929
C	-0.388992	-2.380565	-0.245315
C	-1.637922	-1.529012	-0.142975
C	-0.429085	-3.359779	-1.407374
C	-2.334968	-1.439229	1.055436
C	-2.086142	-0.782337	-1.230172
C	-3.455166	-0.627840	1.177856
C	-3.202662	0.030888	-1.128741
C	-3.876936	0.104111	0.081521
H	3.750170	1.558248	1.182147
H	4.537817	-0.072406	-0.315137
H	3.523928	-1.294538	-1.047435
H	1.991337	2.822658	2.394365
H	0.839038	1.502848	2.225101
H	2.281036	1.290011	3.208654
H	5.133532	-2.249866	0.610681
H	4.412733	-1.285291	1.894443
H	3.485138	-2.570636	1.119417
H	1.064969	-1.249137	-1.288731
H	-0.289588	-2.953513	0.677786
H	-0.473723	-2.852037	-2.372501
H	0.456567	-3.995930	-1.402298
H	-1.304952	-4.002878	-1.328753
H	-2.003895	-2.009452	1.914860
H	-1.562075	-0.823649	-2.177515
H	-3.983801	-0.566772	2.119719
H	-3.539345	0.603484	-1.982770

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	1.758223
Cl2	C8	1.758118
Cl3	C20	1.734222
O4	C10	1.221524
N5	C13	1.454998
N5	C10	1.340877
N5	H30	1.010159
C6	C7	1.513120
C6	C8	1.499718
C6	C10	1.511591
C6	C9	1.520293
C7	H21	1.086690
C7	C8	1.489850
C7	C11	1.504354
C9	H22	1.090434
C9	H23	1.093359
C9	C12	1.522013
C11	H25	1.086309
C11	H24	1.090674
C11	H26	1.089584
C12	H28	1.090997
C12	H29	1.090716
C12	H27	1.090133
C13	H31	1.090993
C13	C14	1.515072
C13	C15	1.520148
C14	C16	1.389289
C14	C17	1.392990
C15	H33	1.090456
C15	H32	1.091451
C15	H34	1.089450
C16	C18	1.388590
C16	H35	1.083224
C17	H36	1.083426
C17	C19	1.385005
C18	C20	1.384049
C18	H37	1.081800
C19	H38	1.081937
C19	C20	1.387350

Solvation input


CPCM Dielectric	-0.02662347Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.13676528	Eh
Nuclear Repulsion	2042.58844819	Eh
Electronic Energy	-4135.72521347	Eh
One Electron Energy	-6937.12291724	Eh
Two Electron Energy	2801.39770377	Eh
Potential Energy	-4181.02582975	Eh
Kinetic Energy	2087.88906447	Eh
Virial Ratio	2.00251340
Dispersion correction	-0.022474587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24349	-17.88579	1.35770
y	-23.65319	22.45857	-1.19462
z	7.64062	-8.83659	-1.19597
μ [Debye]			5.51096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13676528	Eh
Final Single Point Energy	-2093.15923987
CPCM Dielectric	-0.02662347	Eh
Nuclear Repulsion	2042.58844819	Eh
Dispersion correction	-0.022474587	Eh

Report data

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