carpropamid_CONF127_water

Title:	carpropamid_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400139
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_CONF127_water
Cl	3.909584	2.227816	-0.339191
Cl	2.923979	1.382558	2.234853
Cl	-5.574498	0.514635	-1.791923
O	0.116429	0.540843	1.255813
N	0.434586	-1.531401	0.432365
C	2.029229	0.147078	-0.148807
C	3.370709	-0.474025	0.194329
C	3.085176	0.946628	0.543158
C	1.716767	0.415469	-1.614368
C	0.786203	-0.251499	0.607279
C	3.560432	-1.527923	1.249694
C	0.736072	1.556088	-1.839088
C	-0.836579	-2.062450	0.890620
C	-2.005983	-1.383566	0.212231
C	-0.863069	-3.564187	0.644707
C	-3.092180	-0.949700	0.960721
C	-2.036214	-1.215883	-1.169177
C	-4.195936	-0.367197	0.354436
C	-3.126971	-0.629876	-1.792631
C	-4.202126	-0.213726	-1.021525
H	4.025497	-0.596017	-0.663607
H	1.322402	-0.507764	-2.047150
H	2.647874	0.614511	-2.145851
H	3.395209	-2.517009	0.822726
H	4.582642	-1.497388	1.627569
H	2.888690	-1.415952	2.097964
H	0.624227	1.745808	-2.906868
H	-0.256666	1.333656	-1.447026
H	1.081774	2.479827	-1.374530
H	1.012846	-2.116942	-0.153064
H	-0.917812	-1.888262	1.966833
H	-0.045337	-4.060063	1.168745
H	-1.799026	-3.985721	1.007729
H	-0.780321	-3.792504	-0.419376
H	-3.082238	-1.062233	2.038088
H	-1.199027	-1.538436	-1.777179
H	-5.032696	-0.032455	0.952349
H	-3.136568	-0.503694	-2.866811

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	1.760577
Cl2	C8	1.754381
Cl3	C20	1.734194
O4	C10	1.223519
N5	C10	1.338797
N5	H30	1.009936
N5	C13	1.451851
C6	C8	1.494363
C6	C9	1.522345
C6	C10	1.508524
C6	C7	1.517590
C7	H21	1.086132
C7	C11	1.503493
C7	C8	1.490458
C9	H23	1.090437
C9	C12	1.520945
C9	H22	1.093244
C11	H25	1.090245
C11	H26	1.087813
C11	H24	1.089904
C12	H29	1.090237
C12	H27	1.090256
C12	H28	1.090283
C13	C15	1.521969
C13	H31	1.093240
C13	C14	1.512812
C14	C17	1.391876
C14	C16	1.388633
C15	H33	1.088803
C15	H32	1.090502
C15	H34	1.091443
C16	H35	1.083274
C16	C18	1.387504
C17	H36	1.083785
C17	C19	1.386308
C18	C20	1.384507
C18	H37	1.081536
C19	C20	1.386991
C19	H38	1.081608

Solvation input


CPCM Dielectric	-0.04198433Eh
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	-2093.12462936	Eh
Nuclear Repulsion	2007.87430327	Eh
Electronic Energy	-4100.99893263	Eh
One Electron Energy	-6867.85203115	Eh
Two Electron Energy	2766.85309852	Eh
Potential Energy	-4181.03034920	Eh
Kinetic Energy	2087.90571984	Eh
Virial Ratio	2.00249959
Dispersion correction	-0.022444287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.43104	-2.25882	1.17221
y	-23.64152	20.18430	-3.45722
z	-4.07971	2.88913	-1.19058
μ [Debye]			9.75995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12462936	Eh
Final Single Point Energy	-2093.14707365
CPCM Dielectric	-0.04198433	Eh
Nuclear Repulsion	2007.87430327	Eh
Dispersion correction	-0.022444287	Eh

Report data

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