Mecarbam_CONF508_octanol

Title:	Mecarbam_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382393
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_CONF508_octanol
S	0.375400	-1.334421	0.639206
S	-2.590872	-0.168880	1.872156
P	-1.512345	-0.505432	0.312383
O	-1.151660	0.763438	-0.590154
O	-2.089193	-1.534682	-0.766663
O	3.570055	0.833806	-1.176809
O	0.643822	2.122080	1.953648
O	3.309669	-0.513758	0.588349
N	2.044202	1.390097	0.342168
C	0.953302	-0.211210	1.948416
C	1.218792	1.189363	1.441113
C	-2.028934	1.904191	-0.706074
C	-2.824426	-2.714323	-0.374130
C	1.940395	2.660261	-0.375661
C	3.005983	0.469454	-0.041965
C	-3.271393	1.600890	-1.507095
C	-4.307309	-2.498099	-0.534008
C	4.618202	0.004821	-1.709766
C	4.074235	-1.189205	-2.456200
H	1.832682	-0.672182	2.391336
H	0.188788	-0.140695	2.721547
H	-1.424435	2.663598	-1.199467
H	-2.279261	2.269862	0.291603
H	-2.579767	-2.996102	0.652573
H	-2.468801	-3.510743	-1.026952
H	1.123077	3.237319	0.040017
H	1.733189	2.487313	-1.428886
H	2.852385	3.246587	-0.277308
H	-3.930280	0.897867	-0.996259
H	-3.027813	1.199885	-2.491028
H	-3.831385	2.525511	-1.652956
H	-4.828605	-3.432826	-0.322759
H	-4.559029	-2.197999	-1.551599
H	-4.680564	-1.743251	0.157362
H	5.301276	-0.293530	-0.913423
H	5.161283	0.664630	-2.384152
H	4.906691	-1.730309	-2.907763
H	3.544486	-1.882489	-1.803816
H	3.402830	-0.883374	-3.258934

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	C10	1.819232
S1	P3	2.087491
S2	P3	1.925975
P3	O5	1.598890
P3	O4	1.598342
O4	C12	1.443733
O5	C13	1.444369
O6	C15	1.318636
O6	C18	1.438705
O7	C11	1.209646
O8	C15	1.206742
N9	C15	1.385700
N9	C11	1.388984
N9	C14	1.462659
C10	H20	1.087190
C10	C11	1.513092
C10	H21	1.089580
C12	H23	1.091668
C12	H22	1.088832
C12	C16	1.509083
C13	H24	1.092418
C13	H25	1.089463
C13	C17	1.507069
C14	H28	1.088658
C14	H27	1.087257
C14	H26	1.083417
C16	H29	1.090563
C16	H30	1.090074
C16	H31	1.090775
C17	H33	1.090374
C17	H34	1.089545
C17	H32	1.090913
C18	H35	1.090764
C18	C19	1.509557
C18	H36	1.088614
C19	H37	1.090727
C19	H39	1.090275
C19	H38	1.089441

Solvation input


CPCM Dielectric	-0.02696846Eh
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	-1961.99440709	Eh
Nuclear Repulsion	2153.44490009	Eh
Electronic Energy	-4115.43930719	Eh
One Electron Energy	-6985.29184319	Eh
Two Electron Energy	2869.85253600	Eh
Potential Energy	-3918.36131388	Eh
Kinetic Energy	1956.36690679	Eh
Virial Ratio	2.00287651
Dispersion correction	-0.020784247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73688	3.51751	0.78063
y	0.43563	-0.52570	-0.09007
z	-16.80125	14.44483	-2.35641
μ [Debye]			6.31379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99440709	Eh
Final Single Point Energy	-1962.01519134
CPCM Dielectric	-0.02696846	Eh
Nuclear Repulsion	2153.44490009	Eh
Dispersion correction	-0.020784247	Eh

Report data

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