carpropamid_CONF58_water

Title:	carpropamid_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400118
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_CONF58_water
Cl	3.779585	1.570161	-1.561572
Cl	0.916474	1.812607	-1.300094
Cl	-5.624161	0.778358	0.636991
O	0.500516	-0.667783	1.679771
N	0.672030	-1.338045	-0.465736
C	2.370072	0.114901	0.408305
C	2.518094	1.514103	0.961062
C	2.399036	1.300458	-0.508618
C	3.578070	-0.807004	0.485865
C	1.078081	-0.640906	0.598368
C	1.480082	2.258548	1.753556
C	3.647976	-1.563159	1.804200
C	-0.500227	-2.197558	-0.448977
C	-1.768546	-1.425560	-0.161680
C	-0.593310	-2.927928	-1.780669
C	-2.629349	-1.844479	0.844226
C	-2.117546	-0.310190	-0.916508
C	-3.819297	-1.176915	1.096810
C	-3.297424	0.374978	-0.674254
C	-4.142083	-0.068840	0.332020
H	3.532123	1.730397	1.284780
H	4.483603	-0.211842	0.371339
H	3.557235	-1.507299	-0.351708
H	1.646273	3.331587	1.655590
H	0.459926	2.048967	1.444560
H	1.568309	2.005935	2.809355
H	4.593517	-2.101515	1.874394
H	3.592885	-0.883681	2.655200
H	2.850554	-2.298789	1.905040
H	1.198550	-1.263595	-1.325005
H	-0.371384	-2.941629	0.342381
H	0.303783	-3.520711	-1.963673
H	-1.446359	-3.604270	-1.776174
H	-0.719545	-2.229968	-2.609459
H	-2.372105	-2.706500	1.447679
H	-1.466663	0.037447	-1.708205
H	-4.477583	-1.516067	1.884929
H	-3.554186	1.242019	-1.267397

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	1.757091
Cl2	C8	1.756907
Cl3	C20	1.734159
O4	C10	1.226269
N5	C10	1.335364
N5	H30	1.010500
N5	C13	1.453695
C6	C7	1.511693
C6	C8	1.499044
C6	C10	1.508844
C6	C9	1.521573
C7	H21	1.086200
C7	C8	1.489892
C7	C11	1.503235
C9	H22	1.089644
C9	H23	1.091960
C9	C12	1.521402
C11	H26	1.089178
C11	H24	1.090243
C11	H25	1.086334
C12	H27	1.090322
C12	H28	1.090379
C12	H29	1.089588
C13	C14	1.512334
C13	H31	1.093842
C13	C15	1.521679
C14	C17	1.391264
C14	C16	1.388640
C15	H32	1.090714
C15	H34	1.090860
C15	H33	1.088647
C16	H35	1.083241
C16	C18	1.387594
C17	H36	1.082259
C17	C19	1.385732
C18	C20	1.384531
C18	H37	1.081432
C19	C20	1.386727
C19	H38	1.081437

Solvation input


CPCM Dielectric	-0.03451805Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.12497461	Eh
Nuclear Repulsion	2028.55600470	Eh
Electronic Energy	-4121.68097931	Eh
One Electron Energy	-6909.20862192	Eh
Two Electron Energy	2787.52764260	Eh
Potential Energy	-4181.04150007	Eh
Kinetic Energy	2087.91652546	Eh
Virial Ratio	2.00249457
Dispersion correction	-0.022293200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.71589	-13.07296	1.64293
y	-19.66870	18.27766	-1.39104
z	9.50896	-10.67386	-1.16491
μ [Debye]			6.22156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12497461	Eh
Final Single Point Energy	-2093.14726781
CPCM Dielectric	-0.03451805	Eh
Nuclear Repulsion	2028.5560047	Eh
Dispersion correction	-0.022293200	Eh

Report data

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