carpropamid_CONF4_water

Title:	carpropamid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400128
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_CONF4_water
Cl	3.516837	1.807434	-1.214890
Cl	0.663434	1.593435	-0.799085
Cl	-5.265843	1.162965	0.269528
O	0.908022	-1.278891	1.954349
N	0.777161	-1.554464	-0.280254
C	2.456744	-0.064126	0.615130
C	2.439356	1.272900	1.326029
C	2.251411	1.210258	-0.149841
C	3.792040	-0.789525	0.526664
C	1.292714	-1.003411	0.822735
C	1.359189	1.746194	2.259334
C	3.968428	-1.672702	-0.698770
C	-0.421004	-2.381755	-0.262794
C	-1.652995	-1.509406	-0.140442
C	-0.446319	-3.271489	-1.494685
C	-2.052199	-0.686222	-1.190800
C	-2.388187	-1.486845	1.038064
C	-3.162478	0.133393	-1.074640
C	-3.503148	-0.670152	1.174628
C	-3.878473	0.135178	0.113777
H	3.429360	1.607508	1.621631
H	3.902618	-1.384705	1.436601
H	4.590205	-0.047176	0.561219
H	1.563871	1.396228	3.270293
H	1.349045	2.835887	2.283704
H	0.362667	1.409288	1.985292
H	3.760173	-1.130328	-1.621695
H	4.997954	-2.026608	-0.753811
H	3.326455	-2.551701	-0.672388
H	1.107039	-1.237839	-1.180994
H	-0.366574	-3.023765	0.617436
H	0.418569	-3.934568	-1.506651
H	-1.343091	-3.889212	-1.490114
H	-0.442231	-2.692567	-2.419188
H	-1.495484	-0.674435	-2.119626
H	-2.094834	-2.118111	1.867587
H	-3.463932	0.762925	-1.900847
H	-4.064645	-0.663807	2.098766

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	1.758480
Cl2	C8	1.757843
Cl3	C20	1.733609
O4	C10	1.226551
N5	C10	1.336428
N5	H30	1.010150
N5	C13	1.456130
C6	C7	1.514371
C6	C8	1.500466
C6	C9	1.522184
C6	C10	1.510074
C7	H21	1.086025
C7	C8	1.489107
C7	C11	1.503937
C9	H22	1.092910
C9	C12	1.520790
C9	H23	1.090570
C11	H24	1.089224
C11	H25	1.090013
C11	H26	1.087042
C12	H29	1.088790
C12	H28	1.090047
C12	H27	1.090564
C13	C14	1.514518
C13	H31	1.090846
C13	C15	1.519810
C14	C16	1.392928
C14	C17	1.389206
C15	H34	1.090813
C15	H33	1.088946
C15	H32	1.089884
C16	H35	1.082953
C16	C18	1.384912
C17	H36	1.082895
C17	C19	1.388804
C18	C20	1.387439
C18	H37	1.081574
C19	C20	1.383774
C19	H38	1.081365

Solvation input


CPCM Dielectric	-0.03142536Eh
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	-2093.12317617	Eh
Nuclear Repulsion	2051.19767830	Eh
Electronic Energy	-4144.32085447	Eh
One Electron Energy	-6954.18995463	Eh
Two Electron Energy	2809.86910017	Eh
Potential Energy	-4181.03098540	Eh
Kinetic Energy	2087.90780923	Eh
Virial Ratio	2.00249789
Dispersion correction	-0.022999913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.92631	-14.66836	1.25796
y	-22.19298	21.16094	-1.03204
z	4.24081	-5.48587	-1.24506
μ [Debye]			5.20773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12317617	Eh
Final Single Point Energy	-2093.14617608
CPCM Dielectric	-0.03142536	Eh
Nuclear Repulsion	2051.1976783	Eh
Dispersion correction	-0.022999913	Eh

Report data

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