carpropamid_CONF53_water

Title:	carpropamid_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400121
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_CONF53_water
Cl	4.042636	1.546237	-1.085094
Cl	1.203796	1.547046	-1.565438
Cl	-5.517808	0.915578	0.778513
O	0.553463	-0.933146	1.793674
N	0.671811	-1.369113	-0.409090
C	2.327045	0.095267	0.613843
C	2.210175	1.542064	1.042247
C	2.463657	1.206720	-0.387130
C	3.564485	-0.679369	1.045486
C	1.089502	-0.763258	0.702530
C	0.921766	2.175113	1.491587
C	3.946336	-1.818282	0.112374
C	-0.513379	-2.212158	-0.434132
C	-1.761679	-1.416864	-0.120084
C	-0.613684	-2.889994	-1.792187
C	-2.639161	-1.841375	0.868632
C	-2.063825	-0.257285	-0.827673
C	-3.799931	-1.134345	1.150756
C	-3.213742	0.466368	-0.555956
C	-4.075354	0.017128	0.433327
H	3.082448	1.916893	1.569759
H	3.374669	-1.065959	2.049571
H	4.399357	0.014421	1.147098
H	0.956499	3.250561	1.316327
H	0.042474	1.783875	0.983386
H	0.784890	2.018816	2.560936
H	3.207118	-2.619367	0.115867
H	4.065928	-1.474991	-0.915673
H	4.895023	-2.254966	0.425696
H	1.152109	-1.191128	-1.278812
H	-0.401504	-2.987088	0.328908
H	-0.713124	-2.159636	-2.596480
H	0.269005	-3.499946	-1.987983
H	-1.484756	-3.542398	-1.817831
H	-2.418234	-2.736743	1.436939
H	-1.397779	0.096358	-1.604340
H	-4.470799	-1.476290	1.927080
H	-3.433180	1.367352	-1.112536

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	1.759432
Cl2	C8	1.758261
Cl3	C20	1.734082
O4	C10	1.227516
N5	H30	1.009347
N5	C10	1.333126
N5	C13	1.454657
C6	C8	1.501978
C6	C7	1.513410
C6	C9	1.522378
C6	C10	1.508789
C7	C8	1.489908
C7	C11	1.504212
C7	H21	1.086106
C9	H23	1.090266
C9	H22	1.092551
C9	C12	1.521062
C11	H24	1.090188
C11	H26	1.089344
C11	H25	1.088343
C12	H29	1.090353
C12	H28	1.090427
C12	H27	1.090042
C13	C14	1.513067
C13	H31	1.093281
C13	C15	1.521130
C14	C17	1.391617
C14	C16	1.388432
C15	H33	1.090650
C15	H32	1.090962
C15	H34	1.088602
C16	H35	1.083266
C16	C18	1.388118
C17	H36	1.082540
C17	C19	1.385573
C18	C20	1.384360
C18	H37	1.081512
C19	C20	1.386677
C19	H38	1.081530

Solvation input


CPCM Dielectric	-0.03215217Eh
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	-2093.12424396	Eh
Nuclear Repulsion	2037.04901688	Eh
Electronic Energy	-4130.17326084	Eh
One Electron Energy	-6925.88582673	Eh
Two Electron Energy	2795.71256589	Eh
Potential Energy	-4181.02732666	Eh
Kinetic Energy	2087.90308271	Eh
Virial Ratio	2.00250067
Dispersion correction	-0.022945285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75270	-10.53206	1.22064
y	-19.18287	18.16267	-1.02020
z	4.95322	-6.14054	-1.18732
μ [Debye]			5.04564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12424396	Eh
Final Single Point Energy	-2093.14718924
CPCM Dielectric	-0.03215217	Eh
Nuclear Repulsion	2037.04901688	Eh
Dispersion correction	-0.022945285	Eh

Report data

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