carpropamid_CONF23_water

Title:	carpropamid_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400133
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_water
Cl	3.519340	1.770868	-1.266033
Cl	0.652495	1.536527	-0.982580
Cl	-5.207536	1.238589	0.350662
O	0.855651	-1.207359	1.973167
N	0.753656	-1.558619	-0.252583
C	2.397448	-0.010761	0.615053
C	2.322873	1.363991	1.244234
C	2.208898	1.212805	-0.233265
C	3.744074	-0.719866	0.626004
C	1.246389	-0.961909	0.836280
C	1.182684	1.861706	2.089733
C	3.968811	-1.676101	-0.535536
C	-0.436986	-2.397457	-0.221484
C	-1.668732	-1.525061	-0.098111
C	-0.458286	-3.296087	-1.446637
C	-2.386788	-1.480315	1.090382
C	-2.070243	-0.706031	-1.150711
C	-3.481540	-0.638675	1.237875
C	-3.159812	0.139219	-1.023297
C	-3.853998	0.168842	0.177430
H	3.288735	1.738285	1.570516
H	3.824925	-1.256339	1.574666
H	4.533766	0.031926	0.642840
H	1.333004	1.566556	3.127451
H	1.151131	2.950905	2.058204
H	0.209700	1.490984	1.776263
H	4.993680	-2.046377	-0.519216
H	3.312212	-2.543406	-0.489920
H	3.812393	-1.185843	-1.497028
H	1.091292	-1.269784	-1.159742
H	-0.373846	-3.031697	0.664004
H	-0.455668	-2.723568	-2.375242
H	0.409996	-3.954906	-1.453310
H	-1.351819	-3.918277	-1.438679
H	-2.093545	-2.110856	1.920515
H	-1.527678	-0.713101	-2.087862
H	-4.026881	-0.611935	2.171364
H	-3.459734	0.770008	-1.849057

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	1.759347
Cl2	C8	1.757458
Cl3	C20	1.733907
O4	C10	1.226961
N5	C10	1.335841
N5	H30	1.010129
N5	C13	1.456793
C6	C7	1.513728
C6	C8	1.500769
C6	C9	1.521956
C6	C10	1.509490
C7	H21	1.086023
C7	C8	1.489581
C7	C11	1.504201
C9	H22	1.092840
C9	C12	1.521206
C9	H23	1.090453
C11	H24	1.089297
C11	H25	1.090112
C11	H26	1.087380
C12	H28	1.088770
C12	H27	1.089829
C12	H29	1.090544
C13	C14	1.514429
C13	H31	1.091025
C13	C15	1.519536
C14	C16	1.389288
C14	C17	1.392835
C15	H32	1.090913
C15	H34	1.088846
C15	H33	1.089954
C16	H35	1.082910
C16	C18	1.388738
C17	H36	1.082903
C17	C19	1.384862
C18	C20	1.383963
C18	H37	1.081440
C19	C20	1.387270
C19	H38	1.081539

Solvation input


CPCM Dielectric	-0.03126412Eh
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	-2093.12309861	Eh
Nuclear Repulsion	2055.99650226	Eh
Electronic Energy	-4149.11960087	Eh
One Electron Energy	-6963.78608174	Eh
Two Electron Energy	2814.66648087	Eh
Potential Energy	-4181.03144135	Eh
Kinetic Energy	2087.90834274	Eh
Virial Ratio	2.00249760
Dispersion correction	-0.023178690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.28819	-14.07296	1.21524
y	-21.86674	20.82124	-1.04550
z	4.97376	-6.18510	-1.21134
μ [Debye]			5.10718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12309861	Eh
Final Single Point Energy	-2093.1462773
CPCM Dielectric	-0.03126412	Eh
Nuclear Repulsion	2055.99650226	Eh
Dispersion correction	-0.023178690	Eh

Report data

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