carpropamid_CONF79_water

Title:	carpropamid_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400113
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_CONF79_water
Cl	4.457756	1.280361	1.294058
Cl	3.858474	-1.310175	0.160408
Cl	-6.035126	0.963472	0.525503
O	0.804623	-1.105101	1.429435
N	0.270771	-0.804617	-0.743876
C	1.889946	0.665761	0.288731
C	2.741497	1.003438	-0.923982
C	3.354949	0.368831	0.275543
C	1.370795	1.819254	1.133351
C	0.951592	-0.512765	0.365546
C	2.722527	0.345574	-2.277001
C	-0.020978	2.271537	0.716133
C	-0.823248	-1.761853	-0.788943
C	-2.129813	-1.078542	-0.446884
C	-0.864833	-2.429167	-2.155659
C	-2.616254	-0.049653	-1.250765
C	-2.863320	-1.452237	0.671522
C	-3.811406	0.583943	-0.956962
C	-4.066333	-0.829675	0.981794
C	-4.530097	0.182725	0.160045
H	2.939092	2.069612	-0.988774
H	2.058533	2.659717	1.047923
H	1.369249	1.521936	2.183620
H	3.669730	0.534007	-2.782370
H	2.573951	-0.730608	-2.243021
H	1.934439	0.778385	-2.894298
H	-0.779093	1.510737	0.902134
H	-0.310015	3.157205	1.281767
H	-0.056634	2.530201	-0.342399
H	0.374985	-0.199160	-1.544069
H	-0.623870	-2.526434	-0.038497
H	0.063788	-2.966098	-2.348494
H	-1.684409	-3.145279	-2.198442
H	-1.010768	-1.702793	-2.956705
H	-2.061793	0.269598	-2.125682
H	-2.501375	-2.245437	1.314376
H	-4.177696	1.378043	-1.593307
H	-4.628029	-1.135516	1.854036

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	1.756258
Cl2	C8	1.756660
Cl3	C20	1.734427
O4	C10	1.226508
N5	C10	1.333984
N5	H30	1.008835
N5	C13	1.454376
C6	C7	1.519815
C6	C9	1.521002
C6	C8	1.494850
C6	C10	1.508420
C7	H21	1.086264
C7	C11	1.504595
C7	C8	1.489265
C9	C12	1.521730
C9	H22	1.089339
C9	H23	1.091543
C11	H24	1.089999
C11	H25	1.086921
C11	H26	1.090625
C12	H29	1.090261
C12	H27	1.090024
C12	H28	1.089905
C13	C14	1.513615
C13	C15	1.521496
C13	H31	1.089727
C14	C17	1.388709
C14	C16	1.393364
C15	H34	1.091142
C15	H33	1.089198
C15	H32	1.089870
C16	H35	1.083895
C16	C18	1.384252
C17	C19	1.389638
C17	H36	1.083251
C18	H37	1.081526
C18	C20	1.387515
C19	C20	1.383944
C19	H38	1.081595

Solvation input


CPCM Dielectric	-0.03934269Eh
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	-2093.12463085	Eh
Nuclear Repulsion	1997.29781804	Eh
Electronic Energy	-4090.42244889	Eh
One Electron Energy	-6846.06937012	Eh
Two Electron Energy	2755.64692123	Eh
Potential Energy	-4181.03405757	Eh
Kinetic Energy	2087.90942671	Eh
Virial Ratio	2.00249781
Dispersion correction	-0.022286959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34601	4.94347	-0.40254
y	0.55103	0.29738	0.84841
z	-15.99294	12.98737	-3.00556
μ [Debye]			8.00374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12463085	Eh
Final Single Point Energy	-2093.14691781
CPCM Dielectric	-0.03934269	Eh
Nuclear Repulsion	1997.29781804	Eh
Dispersion correction	-0.022286959	Eh

Report data

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