carpropamid_CONF82_octanol

Title:	carpropamid_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400152
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_CONF82_octanol
Cl	4.329528	1.538445	1.279624
Cl	3.690132	-1.253879	0.897594
Cl	-6.030815	1.037982	0.705145
O	0.561527	-0.623129	1.639408
N	0.227163	-0.891426	-0.574609
C	1.854009	0.731516	0.185112
C	2.856405	0.652967	-0.954094
C	3.286039	0.395438	0.448517
C	1.323045	2.101908	0.576020
C	0.833173	-0.339875	0.482800
C	2.935655	-0.398301	-2.027964
C	0.040370	2.465326	-0.158204
C	-0.864954	-1.842805	-0.450152
C	-2.167340	-1.127289	-0.161091
C	-0.933593	-2.696806	-1.706390
C	-2.837995	-1.327627	1.037891
C	-2.707947	-0.236536	-1.085391
C	-4.028221	-0.668088	1.314657
C	-3.892447	0.432062	-0.827029
C	-4.545961	0.206289	0.375439
H	3.140234	1.637228	-1.316536
H	2.081442	2.855394	0.361456
H	1.155986	2.124117	1.655399
H	3.954832	-0.449705	-2.411938
H	2.658934	-1.394684	-1.691771
H	2.288331	-0.132102	-2.864352
H	-0.795384	1.821742	0.118483
H	-0.251275	3.487965	0.083459
H	0.165557	2.407743	-1.240859
H	0.436694	-0.537540	-1.495571
H	-0.636773	-2.494159	0.394924
H	0.004941	-3.231333	-1.856961
H	-1.730579	-3.434129	-1.619357
H	-1.129032	-2.098033	-2.597478
H	-2.431598	-2.008918	1.775314
H	-2.202286	-0.049989	-2.025563
H	-4.536520	-0.833528	2.255048
H	-4.299219	1.120208	-1.555645

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	1.756722
Cl2	C8	1.756476
Cl3	C20	1.733554
O4	C10	1.221379
N5	H30	1.008618
N5	C10	1.337748
N5	C13	1.453730
C6	C8	1.494336
C6	C7	1.519460
C6	C9	1.520758
C6	C10	1.509504
C7	C8	1.489370
C7	H21	1.086597
C7	C11	1.504873
C9	C12	1.521977
C9	H22	1.090387
C9	H23	1.092456
C11	H24	1.090321
C11	H26	1.090612
C11	H25	1.087373
C12	H29	1.091389
C12	H28	1.090527
C12	H27	1.090523
C13	C14	1.513846
C13	H31	1.091092
C13	C15	1.520580
C14	C16	1.388334
C14	C17	1.392849
C15	H32	1.090521
C15	H34	1.091221
C15	H33	1.089223
C16	H35	1.083101
C16	C18	1.388607
C17	H36	1.083705
C17	C19	1.384491
C18	H37	1.081699
C18	C20	1.383734
C19	H38	1.081614
C19	C20	1.387077

Solvation input


CPCM Dielectric	-0.03165416Eh
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	-2093.13650419	Eh
Nuclear Repulsion	1999.37830121	Eh
Electronic Energy	-4092.51480540	Eh
One Electron Energy	-6850.38037944	Eh
Two Electron Energy	2757.86557404	Eh
Potential Energy	-4181.04839700	Eh
Kinetic Energy	2087.91189281	Eh
Virial Ratio	2.00250231
Dispersion correction	-0.022303336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66270	3.62766	-0.03504
y	-3.05402	3.03132	-0.02270
z	-19.73678	16.61946	-3.11732
μ [Debye]			7.92430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13650419	Eh
Final Single Point Energy	-2093.15880752
CPCM Dielectric	-0.03165416	Eh
Nuclear Repulsion	1999.37830121	Eh
Dispersion correction	-0.022303336	Eh

Report data

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