carpropamid_CONF50_water

Title:	carpropamid_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400122
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_CONF50_water
Cl	3.964557	1.732364	-0.796582
Cl	1.111167	1.731071	-1.199421
Cl	-5.468723	0.910566	0.738874
O	0.592843	-1.279734	1.683208
N	0.693490	-1.350691	-0.564280
C	2.331901	-0.037338	0.666329
C	2.194354	1.310913	1.340544
C	2.414662	1.231995	-0.130688
C	3.599098	-0.838166	0.926791
C	1.112359	-0.926324	0.628906
C	0.906264	1.825973	1.922337
C	3.995786	-1.764461	-0.212122
C	-0.500596	-2.168048	-0.722251
C	-1.744066	-1.390655	-0.348133
C	-0.568984	-2.682689	-2.151708
C	-2.050806	-0.192464	-0.986932
C	-2.606459	-1.862415	0.632292
C	-3.191417	0.521337	-0.657641
C	-3.758126	-1.165299	0.971916
C	-4.037622	0.024859	0.322750
H	3.072838	1.612051	1.903476
H	3.440777	-1.413871	1.841862
H	4.414828	-0.149137	1.147708
H	0.914600	2.915950	1.933475
H	0.021609	1.505812	1.375224
H	0.801642	1.485610	2.951764
H	3.281665	-2.575384	-0.351703
H	4.083686	-1.227111	-1.156856
H	4.963827	-2.219907	-0.002649
H	1.151502	-1.013330	-1.397998
H	-0.418956	-3.026700	-0.051777
H	-0.626591	-1.863836	-2.870647
H	0.306413	-3.287348	-2.390250
H	-1.452885	-3.305374	-2.280010
H	-1.399332	0.196264	-1.759110
H	-2.382625	-2.790624	1.143888
H	-3.416657	1.451677	-1.161300
H	-4.419733	-1.545914	1.738194

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	1.759534
Cl2	C8	1.757944
Cl3	C20	1.733691
O4	C10	1.227334
N5	H30	1.009293
N5	C10	1.333878
N5	C13	1.455633
C6	C8	1.501097
C6	C7	1.513693
C6	C9	1.521497
C6	C10	1.509629
C7	H21	1.085961
C7	C8	1.489727
C7	C11	1.504309
C9	H23	1.090404
C9	H22	1.092638
C9	C12	1.520693
C11	H24	1.090066
C11	H26	1.089272
C11	H25	1.088324
C12	H29	1.090144
C12	H28	1.090410
C12	H27	1.089517
C13	C14	1.513447
C13	H31	1.092467
C13	C15	1.520815
C14	C16	1.392054
C14	C17	1.388349
C15	H33	1.090337
C15	H32	1.091198
C15	H34	1.088797
C16	H35	1.082491
C16	C18	1.385257
C17	H36	1.083238
C17	C19	1.388399
C18	C20	1.386982
C18	H37	1.081637
C19	C20	1.384200
C19	H38	1.081561

Solvation input


CPCM Dielectric	-0.03194426Eh
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	-2093.12406698	Eh
Nuclear Repulsion	2041.07524633	Eh
Electronic Energy	-4134.19931331	Eh
One Electron Energy	-6933.93289512	Eh
Two Electron Energy	2799.73358181	Eh
Potential Energy	-4181.03124456	Eh
Kinetic Energy	2087.90717758	Eh
Virial Ratio	2.00249862
Dispersion correction	-0.022978483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31273	-11.11303	1.19971
y	-20.31562	19.49220	-0.82343
z	2.22568	-3.53861	-1.31293
μ [Debye]			4.98160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12406698	Eh
Final Single Point Energy	-2093.14704546
CPCM Dielectric	-0.03194426	Eh
Nuclear Repulsion	2041.07524633	Eh
Dispersion correction	-0.022978483	Eh

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