Carbofuran_CONF6_water

Title:	Carbofuran_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386837
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Carbofuran_CONF6_water
O	0.635906	1.205024	0.203547
O	-1.434220	-0.442301	1.237618
O	-3.406777	0.523602	1.113438
N	-2.557654	-0.391810	-0.773080
C	1.974022	1.702289	-0.137726
C	2.661707	0.520012	-0.856325
C	1.820734	-0.645962	-0.436993
C	0.670211	-0.136179	0.145663
C	1.800080	2.921208	-1.015376
C	2.675643	2.038140	1.166044
C	1.989184	-2.010260	-0.567503
C	-0.325810	-0.977492	0.609117
C	0.988814	-2.863246	-0.102936
C	-0.162922	-2.350548	0.478515
C	-2.526889	-0.066595	0.519478
C	-3.653880	0.026122	-1.618480
H	3.707124	0.427288	-0.560179
H	2.641603	0.642745	-1.942946
H	1.255746	2.679673	-1.928979
H	1.268095	3.717023	-0.492427
H	2.777606	3.309088	-1.302271
H	2.129033	2.798393	1.725432
H	2.785414	1.155775	1.799387
H	3.674104	2.425557	0.961682
H	2.884328	-2.414798	-1.022161
H	1.105273	-3.934398	-0.194516
H	-0.936954	-3.013668	0.843683
H	-1.767170	-0.839084	-1.210753
H	-3.545157	-0.463719	-2.580418
H	-3.657253	1.103483	-1.780966
H	-4.612808	-0.266992	-1.197357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.342890
O1	C5	1.467751
O2	C12	1.382033
O2	C15	1.360443
O3	C15	1.214629
N4	C16	1.446057
N4	C15	1.333198
N4	H28	1.008205
C5	C10	1.518184
C5	C9	1.512048
C5	C6	1.545016
C6	H18	1.093715
C6	C7	1.497521
C6	H17	1.090503
C7	C11	1.380839
C7	C8	1.386748
C8	C12	1.383711
C9	H20	1.090782
C9	H21	1.090099
C9	H19	1.090554
C10	H24	1.090312
C10	H22	1.090725
C10	H23	1.091669
C11	H25	1.082427
C11	C13	1.394327
C12	C14	1.388838
C13	H26	1.081349
C13	C14	1.388323
C14	H27	1.082682
C16	H30	1.089550
C16	H31	1.087568
C16	H29	1.084938

Solvation input


CPCM Dielectric	-0.03948061Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-746.84902494	Eh
Nuclear Repulsion	1139.78937604	Eh
Electronic Energy	-1886.63840098	Eh
One Electron Energy	-3278.81733424	Eh
Two Electron Energy	1392.17893326	Eh
Potential Energy	-1490.46391473	Eh
Kinetic Energy	743.61488979	Eh
Virial Ratio	2.00434921
Dispersion correction	-0.013209423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92382	-6.35165	2.57217
y	6.86818	-7.68359	-0.81541
z	-8.25353	5.52293	-2.73060
μ [Debye]			9.75770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.84902494	Eh
Final Single Point Energy	-746.86223436
CPCM Dielectric	-0.03948061	Eh
Nuclear Repulsion	1139.78937604	Eh
Dispersion correction	-0.013209423	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License