carpropamid_CONF15_gas

Title:	carpropamid_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400211
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_CONF15_gas
Cl	3.583793	1.775325	-1.225795
Cl	0.714121	1.460283	-1.088650
Cl	-5.102073	1.322027	0.519513
O	0.963086	-1.349974	1.918452
N	0.783944	-1.599582	-0.318939
C	2.429790	-0.052077	0.585086
C	2.284616	1.312800	1.217337
C	2.240145	1.172210	-0.266304
C	3.790727	-0.727879	0.647638
C	1.302218	-1.039490	0.796676
C	1.088559	1.740538	2.024388
C	4.073231	-1.678007	-0.507941
C	-0.429408	-2.400541	-0.269351
C	-1.639452	-1.505291	-0.093728
C	-0.503818	-3.294521	-1.498018
C	-2.232144	-1.367669	1.155291
C	-2.140113	-0.749624	-1.149338
C	-3.300014	-0.505105	1.352623
C	-3.204569	0.116937	-0.970587
C	-3.778188	0.235894	0.285821
H	3.221191	1.724125	1.584472
H	3.841022	-1.262415	1.599397
H	4.567528	0.037250	0.689282
H	1.193404	1.392625	3.050500
H	1.019964	2.828546	2.035503
H	0.148843	1.349269	1.642117
H	5.076744	-2.094177	-0.418800
H	3.374857	-2.513921	-0.531710
H	4.018634	-1.161236	-1.466603
H	1.019283	-1.183972	-1.205627
H	-0.348495	-3.039482	0.611069
H	-0.523322	-2.723940	-2.428411
H	0.357514	-3.961144	-1.535497
H	-1.406587	-3.902452	-1.469719
H	-1.845971	-1.930960	1.994638
H	-1.698783	-0.824348	-2.135700
H	-3.750641	-0.406671	2.330396
H	-3.584196	0.698378	-1.799269

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	1.757771
Cl2	C8	1.757267
Cl3	C20	1.728285
O4	C10	1.212350
N5	C10	1.351632
N5	H30	1.007140
N5	C13	1.454722
C6	C7	1.511194
C6	C8	1.503233
C6	C9	1.520780
C6	C10	1.513662
C7	H21	1.086807
C7	C8	1.490951
C7	C11	1.504940
C9	H22	1.092750
C9	C12	1.522470
C9	H23	1.091135
C11	H24	1.088550
C11	H25	1.090225
C11	H26	1.087331
C12	H27	1.090038
C12	H29	1.090443
C12	H28	1.089515
C13	C14	1.515428
C13	H31	1.090840
C13	C15	1.521302
C14	C16	1.389342
C14	C17	1.391405
C15	H33	1.089809
C15	H32	1.091593
C15	H34	1.088748
C16	H35	1.082095
C16	C18	1.386832
C17	H36	1.083174
C17	C19	1.384177
C18	C20	1.384123
C18	H37	1.081108
C19	C20	1.386272
C19	H38	1.081159

Total SCF energy

	Value	Units
Total Energy	-2093.11031804	Eh
Nuclear Repulsion	2058.85211006	Eh
Electronic Energy	-4151.96242809	Eh
One Electron Energy	-6969.15492410	Eh
Two Electron Energy	2817.19249600	Eh
Potential Energy	-4181.05522535	Eh
Kinetic Energy	2087.94490731	Eh
Virial Ratio	2.00247392
Dispersion correction	-0.023329435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39184	-13.74572	0.64612
y	-21.89681	21.26661	-0.63020
z	4.63552	-5.14859	-0.51307
μ [Debye]			2.63890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11031804	Eh
Final Single Point Energy	-2093.13364747
Nuclear Repulsion	2058.85211006	Eh
Dispersion correction	-0.023329435	Eh

Report data

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