Mecarbam_CONF827_octanol

Title:	Mecarbam_CONF827_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382363
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF827_octanol
S	0.518636	-1.109560	0.523644
S	-2.352907	-0.116245	2.110235
P	-1.453547	-0.431506	0.435834
O	-1.299479	0.829646	-0.531500
O	-2.085353	-1.533476	-0.533464
O	3.311279	-0.050131	-0.052792
O	0.767571	2.463519	1.541552
O	3.115585	0.984376	-2.025989
N	1.884013	1.690254	-0.257901
C	1.202045	0.157604	1.632821
C	1.293902	1.525149	0.987759
C	-2.277743	1.888701	-0.591826
C	-2.665516	-2.765045	-0.054829
C	1.547225	2.886306	-1.028612
C	2.797870	0.844705	-0.870565
C	-3.575448	1.444481	-1.220378
C	-3.975359	-2.999021	-0.760913
C	4.257460	-0.997022	-0.585854
C	3.598157	-2.117727	-1.354043
H	2.163370	-0.209498	1.985235
H	0.554667	0.254473	2.504323
H	-1.802606	2.663903	-1.190983
H	-2.438487	2.289263	0.410893
H	-2.814757	-2.716389	1.025842
H	-1.954618	-3.566093	-0.261647
H	0.811148	3.469820	-0.489824
H	1.131550	2.609702	-1.994837
H	2.427040	3.508661	-1.184515
H	-4.106263	0.720458	-0.601542
H	-3.415696	1.012133	-2.208384
H	-4.225594	2.312447	-1.336911
H	-4.394880	-3.949598	-0.429960
H	-3.848367	-3.049672	-1.842765
H	-4.697629	-2.215590	-0.529359
H	4.765084	-1.384009	0.296067
H	4.997040	-0.474941	-1.194070
H	2.893797	-2.671859	-0.733955
H	3.077563	-1.765215	-2.243740
H	4.371314	-2.815564	-1.678660

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.087336
S1	C10	1.817423
S2	P3	1.926618
P3	O4	1.596865
P3	O5	1.597828
O4	C12	1.442996
O5	C13	1.443067
O6	C18	1.440839
O6	C15	1.316462
O7	C11	1.210062
O8	C15	1.206423
N9	C15	1.387604
N9	C11	1.388222
N9	C14	1.462177
C10	H21	1.089953
C10	C11	1.514834
C10	H20	1.087706
C12	H23	1.091666
C12	H22	1.088890
C12	C16	1.508790
C13	H25	1.090792
C13	H24	1.092012
C13	C17	1.506316
C14	H28	1.088901
C14	H27	1.087606
C14	H26	1.082862
C16	H29	1.090382
C16	H30	1.090230
C16	H31	1.090704
C17	H32	1.090470
C17	H33	1.090457
C17	H34	1.090438
C18	H35	1.088681
C18	C19	1.510223
C18	H36	1.090630
C19	H37	1.089814
C19	H39	1.090928
C19	H38	1.089424

Solvation input


CPCM Dielectric	-0.02891699Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99276143	Eh
Nuclear Repulsion	2168.54482698	Eh
Electronic Energy	-4130.53758841	Eh
One Electron Energy	-7014.91903202	Eh
Two Electron Energy	2884.38144361	Eh
Potential Energy	-3918.35366975	Eh
Kinetic Energy	1956.36090832	Eh
Virial Ratio	2.00287874
Dispersion correction	-0.021472078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87061	5.33234	0.46172
y	-5.49101	4.09910	-1.39191
z	-12.04775	11.34532	-0.70244
μ [Debye]			4.13308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99276143	Eh
Final Single Point Energy	-1962.01423351
CPCM Dielectric	-0.02891699	Eh
Nuclear Repulsion	2168.54482698	Eh
Dispersion correction	-0.021472078	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License