Mecarbam_CONF451_octanol

Title:	Mecarbam_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382398
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_CONF451_octanol
S	0.127349	0.987815	-0.834614
S	-2.612005	1.392709	1.194097
P	-1.589702	0.214922	0.065048
O	-2.331346	-0.385618	-1.218129
O	-0.983002	-1.084183	0.771843
O	3.118902	0.562380	-0.644229
O	1.134607	0.530462	2.733045
O	3.418731	-1.648117	-0.496409
N	2.197464	-0.572692	1.080270
C	0.977351	1.600212	0.649577
C	1.466021	0.500538	1.569732
C	-3.444930	0.264563	-1.863793
C	-1.679092	-1.782403	1.826655
C	2.233322	-1.799929	1.873764
C	2.941267	-0.617633	-0.089345
C	-3.025752	1.470563	-2.667078
C	-2.916996	-2.492087	1.334984
C	3.863559	0.628834	-1.876452
C	3.053785	0.206533	-3.078562
H	0.288357	2.217662	1.225589
H	1.781067	2.250013	0.308563
H	-4.192755	0.531247	-1.114576
H	-3.874126	-0.501921	-2.507118
H	-1.915419	-1.079880	2.628549
H	-0.949824	-2.495036	2.208922
H	3.240556	-2.003177	2.235246
H	1.891795	-2.643345	1.278063
H	1.580385	-1.695606	2.731623
H	-3.894444	1.856451	-3.202214
H	-2.264886	1.218775	-3.406180
H	-2.648700	2.274770	-2.034162
H	-3.697948	-1.796081	1.025674
H	-3.323119	-3.095258	2.148445
H	-2.692763	-3.160752	0.503423
H	4.779346	0.044035	-1.783921
H	4.144672	1.677440	-1.954316
H	3.666453	0.340396	-3.971295
H	2.756632	-0.840577	-3.037801
H	2.160445	0.818946	-3.198014

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	2.086868
S1	C10	1.816688
S2	P3	1.925367
P3	O4	1.599133
P3	O5	1.598536
O4	C12	1.442112
O5	C13	1.443842
O6	C18	1.441285
O6	C15	1.316010
O7	C11	1.209970
O8	C15	1.206470
N9	C14	1.461858
N9	C15	1.386817
N9	C11	1.387950
C10	H20	1.089838
C10	C11	1.514849
C10	H21	1.088343
C12	H22	1.091645
C12	C16	1.508447
C12	H23	1.088841
C13	C17	1.509238
C13	H25	1.088947
C13	H24	1.091981
C14	H26	1.089265
C14	H28	1.083112
C14	H27	1.087590
C16	H31	1.090642
C16	H29	1.090828
C16	H30	1.090223
C17	H33	1.091087
C17	H34	1.090361
C17	H32	1.090863
C18	C19	1.509682
C18	H36	1.088422
C18	H35	1.090513
C19	H39	1.089667
C19	H37	1.090987
C19	H38	1.089220

Solvation input


CPCM Dielectric	-0.02873033Eh
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	-1961.99231475	Eh
Nuclear Repulsion	2184.11027936	Eh
Electronic Energy	-4146.10259411	Eh
One Electron Energy	-7046.08156614	Eh
Two Electron Energy	2899.97897203	Eh
Potential Energy	-3918.35962565	Eh
Kinetic Energy	1956.36731090	Eh
Virial Ratio	2.00287523
Dispersion correction	-0.021947591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94708	2.06478	0.11770
y	-6.66012	6.64348	-0.01663
z	-9.84469	8.23146	-1.61323
μ [Debye]			4.11161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99231475	Eh
Final Single Point Energy	-1962.01426235
CPCM Dielectric	-0.02873033	Eh
Nuclear Repulsion	2184.11027936	Eh
Dispersion correction	-0.021947591	Eh

Report data

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