carpropamid_CONF22_gas

Title:	carpropamid_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400208
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_CONF22_gas
Cl	3.180565	1.947099	-1.577967
Cl	0.504161	1.642988	-0.517014
Cl	-5.110289	1.281264	0.378034
O	1.163489	-1.320306	1.784883
N	0.821452	-1.583472	-0.436185
C	2.558153	-0.086814	0.282249
C	2.741111	1.175285	1.090675
C	2.200248	1.252229	-0.296865
C	3.796282	-0.822771	-0.202793
C	1.429642	-1.029056	0.639387
C	1.936505	1.558609	2.303230
C	4.335490	-1.797678	0.835449
C	-0.380505	-2.392024	-0.305679
C	-1.600979	-1.507040	-0.153296
C	-0.471973	-3.369545	-1.467719
C	-2.109850	-1.236289	1.111777
C	-2.200222	-0.895623	-1.249621
C	-3.189969	-0.384419	1.284183
C	-3.278658	-0.040589	-1.095922
C	-3.767443	0.212152	0.176251
H	3.780871	1.486377	1.154735
H	4.569531	-0.095227	-0.451571
H	3.568462	-1.351946	-1.132296
H	2.010658	2.634420	2.463439
H	0.885154	1.300348	2.219671
H	2.329004	1.053328	3.183985
H	3.635075	-2.603398	1.049159
H	5.261033	-2.251468	0.482226
H	4.549982	-1.292041	1.776825
H	0.977368	-1.146532	-1.331234
H	-0.263717	-2.968052	0.613057
H	-0.512911	-2.865679	-2.435280
H	0.394774	-4.029573	-1.475921
H	-1.368435	-3.981390	-1.380043
H	-1.647850	-1.686636	1.980729
H	-1.831981	-1.080135	-2.251508
H	-3.575913	-0.183506	2.274059
H	-3.735554	0.426279	-1.957554

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	1.756442
Cl2	C8	1.754386
Cl3	C20	1.728280
O4	C10	1.211538
N5	C13	1.454472
N5	C10	1.354300
N5	H30	1.008136
C6	C7	1.509940
C6	C8	1.502167
C6	C10	1.512913
C6	C9	1.519823
C7	H21	1.087190
C7	C8	1.491214
C7	C11	1.504865
C9	H22	1.090470
C9	H23	1.093574
C9	C12	1.522871
C11	H25	1.085827
C11	H24	1.090199
C11	H26	1.088620
C12	H29	1.089892
C12	H27	1.088778
C12	H28	1.089643
C13	H31	1.090653
C13	C14	1.515247
C13	C15	1.521266
C14	C16	1.390203
C14	C17	1.390989
C15	H33	1.089474
C15	H32	1.091664
C15	H34	1.088892
C16	C18	1.386385
C16	H35	1.082282
C17	H36	1.083247
C17	C19	1.384822
C18	H37	1.081283
C18	C20	1.384517
C19	H38	1.081263
C19	C20	1.386078

Total SCF energy

	Value	Units
Total Energy	-2093.11076455	Eh
Nuclear Repulsion	2049.08839660	Eh
Electronic Energy	-4142.19916114	Eh
One Electron Energy	-6949.75280890	Eh
Two Electron Energy	2807.55364776	Eh
Potential Energy	-4181.05380205	Eh
Kinetic Energy	2087.94303751	Eh
Virial Ratio	2.00247503
Dispersion correction	-0.022674586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90870	-18.12039	0.78832
y	-23.97820	23.21696	-0.76124
z	6.74431	-7.33828	-0.59398
μ [Debye]			3.16833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11076455	Eh
Final Single Point Energy	-2093.13343913
Nuclear Repulsion	2049.0883966	Eh
Dispersion correction	-0.022674586	Eh

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