carpropamid_CONF15_water

Title:	carpropamid_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400137
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_water
Cl	3.644745	1.703347	-1.288158
Cl	0.769444	1.536186	-1.064573
Cl	-5.266808	1.139515	0.489658
O	0.874706	-1.188444	1.943906
N	0.767875	-1.542362	-0.280889
C	2.444876	-0.029440	0.589673
C	2.387829	1.354096	1.199573
C	2.300787	1.186989	-0.277983
C	3.773433	-0.768719	0.635548
C	1.272744	-0.954804	0.807242
C	1.240652	1.886058	2.013319
C	3.996574	-1.742534	-0.511582
C	-0.426664	-2.374485	-0.242158
C	-1.658025	-1.510096	-0.072203
C	-0.479327	-3.243230	-1.487938
C	-2.372334	-1.527502	1.119347
C	-2.077284	-0.654497	-1.088204
C	-3.486037	-0.718906	1.302437
C	-3.186675	0.158763	-0.925076
C	-3.881117	0.120566	0.275343
H	3.354342	1.711795	1.542415
H	3.823154	-1.296482	1.591285
H	4.580881	-0.036048	0.660336
H	1.369255	1.611522	3.059650
H	1.224415	2.974660	1.957567
H	0.267868	1.521515	1.691357
H	5.012114	-2.136584	-0.473046
H	3.318666	-2.593725	-0.468922
H	3.868427	-1.259200	-1.480725
H	1.111930	-1.264742	-1.189096
H	-0.347162	-3.030835	0.626096
H	-0.507644	-2.648039	-2.401838
H	0.391849	-3.896644	-1.536012
H	-1.368871	-3.870889	-1.468799
H	-2.062815	-2.184549	1.922704
H	-1.536646	-0.611396	-2.025738
H	-4.030939	-0.744090	2.236252
H	-3.502998	0.815121	-1.724522

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	1.758779
Cl2	C8	1.756609
Cl3	C20	1.733300
O4	C10	1.226795
N5	C13	1.456315
N5	C10	1.335719
N5	H30	1.010092
C6	C7	1.513078
C6	C8	1.501096
C6	C9	1.521086
C6	C10	1.509148
C7	H21	1.086111
C7	C8	1.489521
C7	C11	1.503722
C9	H23	1.090593
C9	H22	1.092904
C9	C12	1.521189
C11	H24	1.089366
C11	H25	1.090150
C11	H26	1.087594
C12	H28	1.088993
C12	H27	1.089992
C12	H29	1.090537
C13	C14	1.514035
C13	H31	1.091321
C13	C15	1.519690
C14	C17	1.392870
C14	C16	1.389364
C15	H33	1.090050
C15	H32	1.090994
C15	H34	1.088857
C16	H35	1.083003
C16	C18	1.388411
C17	H36	1.083105
C17	C19	1.385190
C18	C20	1.384097
C18	H37	1.081463
C19	C20	1.387341
C19	H38	1.081656

Solvation input


CPCM Dielectric	-0.03126008Eh
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	-2093.12331037	Eh
Nuclear Repulsion	2050.12099494	Eh
Electronic Energy	-4143.24430531	Eh
One Electron Energy	-6952.03585842	Eh
Two Electron Energy	2808.79155311	Eh
Potential Energy	-4181.03453089	Eh
Kinetic Energy	2087.91122052	Eh
Virial Ratio	2.00249632
Dispersion correction	-0.023034007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90197	-13.70437	1.19760
y	-21.47364	20.43527	-1.03837
z	4.74718	-5.97093	-1.22375
μ [Debye]			5.08997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12331037	Eh
Final Single Point Energy	-2093.14634438
CPCM Dielectric	-0.03126008	Eh
Nuclear Repulsion	2050.12099494	Eh
Dispersion correction	-0.023034007	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License