Mecarbam_CONF556_octanol

Title:	Mecarbam_CONF556_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382389
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_CONF556_octanol
S	0.149750	-1.474928	0.247677
S	-2.643235	-0.389745	1.911959
P	-1.685890	-0.479938	0.241926
O	-1.292079	0.921995	-0.417944
O	-2.401904	-1.232467	-0.975123
O	3.547261	0.788362	-1.267364
O	0.750024	1.638633	2.111865
O	3.139394	-0.900842	0.138377
N	2.054277	1.118918	0.346623
C	0.905465	-0.672145	1.694429
C	1.247868	0.776018	1.424839
C	-2.072277	2.119818	-0.214292
C	-3.097622	-2.484210	-0.783665
C	2.027374	2.507963	-0.111846
C	2.938670	0.227193	-0.240499
C	-3.387643	2.086221	-0.951105
C	-4.587960	-2.267494	-0.755695
C	4.574886	0.040056	-1.941453
C	5.894340	0.107163	-1.210640
H	1.769518	-1.271301	1.969929
H	0.201735	-0.695540	2.525786
H	-1.438188	2.923630	-0.585286
H	-2.222786	2.275612	0.855537
H	-2.758779	-2.977628	0.130159
H	-2.805514	-3.113861	-1.623600
H	2.969642	3.013563	0.093337
H	1.239985	3.039155	0.409260
H	1.817292	2.552243	-1.177570
H	-4.062905	1.328401	-0.551991
H	-3.248166	1.904582	-2.016883
H	-3.879573	3.053352	-0.838422
H	-4.890084	-1.661396	0.097753
H	-5.086118	-3.234532	-0.672865
H	-4.939488	-1.788638	-1.669738
H	4.652431	0.515893	-2.917469
H	4.250100	-0.989242	-2.096568
H	5.858534	-0.387090	-0.240348
H	6.654359	-0.396205	-1.809612
H	6.216812	1.138587	-1.065617

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	2.087968
S1	C10	1.818971
S2	P3	1.927084
P3	O4	1.598728
P3	O5	1.600058
O4	C12	1.443940
O5	C13	1.444832
O6	C15	1.318994
O6	C18	1.438878
O7	C11	1.209941
O8	C15	1.206773
N9	C11	1.389398
N9	C14	1.462998
N9	C15	1.386375
C10	H21	1.089467
C10	H20	1.086957
C10	C11	1.512314
C12	H23	1.091540
C12	H22	1.088953
C12	C16	1.508048
C13	C17	1.506272
C13	H25	1.089623
C13	H24	1.092406
C14	H26	1.088853
C14	H28	1.087135
C14	H27	1.083373
C16	H29	1.090670
C16	H30	1.090105
C16	H31	1.090887
C17	H32	1.089499
C17	H33	1.090956
C17	H34	1.090114
C18	H35	1.088596
C18	C19	1.509818
C18	H36	1.090413
C19	H38	1.090768
C19	H37	1.089511
C19	H39	1.090346

Solvation input


CPCM Dielectric	-0.02709598Eh
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	-1961.99442256	Eh
Nuclear Repulsion	2135.82840328	Eh
Electronic Energy	-4097.82282583	Eh
One Electron Energy	-6950.12773358	Eh
Two Electron Energy	2852.30490774	Eh
Potential Energy	-3918.35462441	Eh
Kinetic Energy	1956.36020186	Eh
Virial Ratio	2.00287995
Dispersion correction	-0.020317986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37355	-0.40528	0.96828
y	5.68153	-5.33685	0.34467
z	-12.22256	10.03698	-2.18558
μ [Debye]			6.13892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99442256	Eh
Final Single Point Energy	-1962.01474054
CPCM Dielectric	-0.02709598	Eh
Nuclear Repulsion	2135.82840328	Eh
Dispersion correction	-0.020317986	Eh

Report data

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