carpropamid_CONF23_octanol

Title:	carpropamid_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400178
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_CONF23_octanol
Cl	3.610791	1.755689	-1.255174
Cl	0.735677	1.599760	-1.008360
Cl	-5.315826	1.126298	0.370649
O	0.843924	-1.159171	1.959498
N	0.737475	-1.497167	-0.267623
C	2.417267	0.004677	0.612584
C	2.373743	1.380221	1.240543
C	2.272851	1.232994	-0.238592
C	3.742114	-0.744580	0.642181
C	1.240752	-0.917550	0.827951
C	1.239668	1.906580	2.076505
C	3.946994	-1.726827	-0.501855
C	-0.434397	-2.358536	-0.236228
C	-1.689750	-1.520304	-0.105584
C	-0.435508	-3.255722	-1.463448
C	-2.409487	-1.508918	1.082928
C	-2.117316	-0.703569	-1.149911
C	-3.530019	-0.703781	1.238514
C	-3.233470	0.105530	-1.014467
C	-3.928712	0.101798	0.186200
H	3.345844	1.729055	1.577525
H	3.799341	-1.268681	1.599894
H	4.556304	-0.018426	0.653353
H	1.372612	1.604836	3.115302
H	1.237416	2.997002	2.047564
H	0.258955	1.562848	1.755258
H	4.957735	-2.135525	-0.464844
H	3.257448	-2.569645	-0.453530
H	3.825205	-1.247166	-1.473976
H	1.085567	-1.214956	-1.172329
H	-0.354550	-2.993722	0.647830
H	-0.459870	-2.684210	-2.392827
H	0.456401	-3.883292	-1.477221
H	-1.306111	-3.910385	-1.451431
H	-2.095563	-2.135109	1.909149
H	-1.575942	-0.683454	-2.088004
H	-4.075424	-0.704672	2.172764
H	-3.552018	0.734807	-1.834852

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	1.759754
Cl2	C8	1.757829
Cl3	C20	1.734274
O4	C10	1.223214
N5	C10	1.337732
N5	H30	1.009606
N5	C13	1.454725
C6	C7	1.512729
C6	C8	1.501372
C6	C9	1.522328
C6	C10	1.510322
C7	H21	1.086380
C7	C8	1.489864
C7	C11	1.503999
C9	H23	1.091022
C9	H22	1.093239
C9	C12	1.521711
C11	H24	1.089873
C11	H25	1.090808
C11	H26	1.087727
C12	H28	1.090023
C12	H27	1.090872
C12	H29	1.090838
C13	C14	1.515128
C13	H31	1.091511
C13	C15	1.520202
C14	C16	1.389501
C14	C17	1.393014
C15	H33	1.090658
C15	H32	1.091313
C15	H34	1.089347
C16	H35	1.083192
C16	C18	1.388540
C17	H36	1.083286
C17	C19	1.385203
C18	H37	1.081800
C18	C20	1.383936
C19	H38	1.081894
C19	C20	1.387435

Solvation input


CPCM Dielectric	-0.02541904Eh
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	-2093.13548181	Eh
Nuclear Repulsion	2046.78071188	Eh
Electronic Energy	-4139.91619369	Eh
One Electron Energy	-6945.30267286	Eh
Two Electron Energy	2805.38647917	Eh
Potential Energy	-4181.02535733	Eh
Kinetic Energy	2087.88987552	Eh
Virial Ratio	2.00251240
Dispersion correction	-0.022929700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22604	-14.04754	1.17850
y	-21.73801	20.70307	-1.03494
z	5.01165	-6.06935	-1.05770
μ [Debye]			4.80841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13548181	Eh
Final Single Point Energy	-2093.15841151
CPCM Dielectric	-0.02541904	Eh
Nuclear Repulsion	2046.78071188	Eh
Dispersion correction	-0.022929700	Eh

Report data

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