Mecarbam_CONF204_octanol

Title:	Mecarbam_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382433
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_CONF204_octanol
S	-1.227176	-0.178488	-1.598839
S	-0.583142	-1.007586	1.637445
P	-1.899104	-0.385103	0.381353
O	-2.533691	1.002658	0.828864
O	-3.212644	-1.279759	0.176243
O	4.196293	0.126422	0.664442
O	0.261172	2.012275	-0.330231
O	3.237323	-0.483357	-1.262988
N	2.222945	1.014427	0.152425
C	0.565401	-0.119176	-1.337631
C	0.992126	1.064823	-0.489224
C	-3.567974	1.673986	0.077503
C	-3.110871	-2.666604	-0.205306
C	2.460994	1.935884	1.264487
C	3.232428	0.148600	-0.234496
C	-3.343636	3.160788	0.170578
C	-4.393599	-3.363513	0.164346
C	5.376893	-0.646423	0.378916
C	6.326181	0.086114	-0.538770
H	0.988567	-0.035045	-2.340876
H	0.889188	-1.069437	-0.922464
H	-4.531379	1.389829	0.503583
H	-3.558497	1.357191	-0.968564
H	-2.261619	-3.127525	0.305144
H	-2.929240	-2.724519	-1.280296
H	3.296036	2.601173	1.052895
H	2.657936	1.385636	2.181945
H	1.576412	2.541327	1.419108
H	-2.397695	3.448973	-0.288835
H	-3.350681	3.505615	1.204907
H	-4.146339	3.675952	-0.357676
H	-5.253476	-2.923194	-0.341119
H	-4.567855	-3.339553	1.240175
H	-4.327813	-4.408410	-0.140692
H	5.098758	-1.621563	-0.022219
H	5.831153	-0.805092	1.355359
H	6.596933	1.061632	-0.133443
H	7.242173	-0.497830	-0.637168
H	5.914753	0.224843	-1.538148

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	2.101270
S1	C10	1.812479
S2	P3	1.922761
P3	O4	1.590235
P3	O5	1.602456
O4	C12	1.443941
O5	C13	1.441970
O6	C15	1.318187
O6	C18	1.439663
O7	C11	1.207161
O8	C15	1.207141
N9	C14	1.463705
N9	C11	1.388945
N9	C15	1.385070
C10	H20	1.092084
C10	H21	1.086369
C10	C11	1.517808
C12	C16	1.506509
C12	H22	1.091072
C12	H23	1.093026
C13	C17	1.505894
C13	H25	1.091763
C13	H24	1.092811
C14	H27	1.087791
C14	H28	1.083030
C14	H26	1.088428
C16	H30	1.090317
C16	H29	1.090374
C16	H31	1.090311
C17	H33	1.090113
C17	H32	1.090305
C17	H34	1.090498
C18	H36	1.088563
C18	H35	1.090489
C18	C19	1.509936
C19	H38	1.090740
C19	H39	1.089622
C19	H37	1.090519

Solvation input


CPCM Dielectric	-0.02810753Eh
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	-1961.99588590	Eh
Nuclear Repulsion	2092.29072566	Eh
Electronic Energy	-4054.28661155	Eh
One Electron Energy	-6863.51222287	Eh
Two Electron Energy	2809.22561132	Eh
Potential Energy	-3918.34585342	Eh
Kinetic Energy	1956.34996752	Eh
Virial Ratio	2.00288594
Dispersion correction	-0.018654425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23752	-3.52372	0.71380
y	0.88213	-1.30666	-0.42453
z	-0.48438	-0.07538	-0.55976
μ [Debye]			2.54570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9958859	Eh
Final Single Point Energy	-1962.01454032
CPCM Dielectric	-0.02810753	Eh
Nuclear Repulsion	2092.29072566	Eh
Dispersion correction	-0.018654425	Eh

Report data

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