Mecarbam_CONF94_octanol

Title:	Mecarbam_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382336
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_CONF94_octanol
S	-1.416924	-0.038939	-1.593731
S	-0.561104	-1.086762	1.535838
P	-1.951104	-0.372714	0.413617
O	-2.515106	1.008204	0.972517
O	-3.293721	-1.230695	0.259091
O	4.145707	0.119298	0.319395
O	0.185420	2.091918	-0.353593
O	3.052341	-0.440147	-1.545850
N	2.161882	1.056251	-0.043606
C	0.390326	-0.002648	-1.456423
C	0.890722	1.142411	-0.596135
C	-3.587216	1.734656	0.334311
C	-3.314647	-2.671313	0.283962
C	2.499875	1.956505	1.059825
C	3.124185	0.175415	-0.509919
C	-3.293452	3.209982	0.416325
C	-2.751509	-3.304239	-0.964674
C	5.260849	-0.712729	-0.048222
C	6.316383	-0.546123	1.013474
H	0.743093	0.117440	-2.483049
H	0.730588	-0.972673	-1.105555
H	-4.513998	1.484050	0.852189
H	-3.698785	1.433295	-0.710394
H	-4.366329	-2.926550	0.403690
H	-2.782285	-3.020185	1.171269
H	3.354030	2.582042	0.808614
H	2.716744	1.390610	1.963238
H	1.655072	2.603372	1.261400
H	-2.396323	3.469117	-0.145701
H	-3.167771	3.539052	1.448086
H	-4.129441	3.764491	-0.010739
H	-3.246906	-2.939327	-1.864276
H	-2.914390	-4.381348	-0.907969
H	-1.678864	-3.140049	-1.065900
H	5.638587	-0.409236	-1.026296
H	4.931532	-1.751242	-0.115236
H	6.667825	0.484208	1.074680
H	5.953840	-0.850644	1.995692
H	7.171090	-1.174939	0.764324

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	2.103854
S1	C10	1.812822
S2	P3	1.923888
P3	O4	1.592922
P3	O5	1.600822
O4	C12	1.443766
O5	C13	1.440985
O6	C15	1.316973
O6	C18	1.439081
O7	C11	1.207411
O8	C15	1.207158
N9	C15	1.385405
N9	C11	1.388726
N9	C14	1.463645
C10	H20	1.092166
C10	H21	1.086202
C10	C11	1.517120
C12	C16	1.506523
C12	H22	1.090837
C12	H23	1.093012
C13	H25	1.091987
C13	H24	1.088814
C13	C17	1.508911
C14	H26	1.088110
C14	H27	1.087853
C14	H28	1.082941
C16	H30	1.090236
C16	H29	1.089892
C16	H31	1.090294
C17	H34	1.089850
C17	H32	1.089891
C17	H33	1.090830
C18	H36	1.091536
C18	C19	1.506356
C18	H35	1.091523
C19	H39	1.089958
C19	H38	1.090377
C19	H37	1.090339

Solvation input


CPCM Dielectric	-0.02816374Eh
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	-1961.99463073	Eh
Nuclear Repulsion	2103.63658539	Eh
Electronic Energy	-4065.63121612	Eh
One Electron Energy	-6886.25124849	Eh
Two Electron Energy	2820.62003237	Eh
Potential Energy	-3918.34679718	Eh
Kinetic Energy	1956.35216645	Eh
Virial Ratio	2.00288418
Dispersion correction	-0.019086430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82834	-7.15159	0.67675
y	-0.42538	-0.07570	-0.50108
z	1.71161	-2.01775	-0.30614
μ [Debye]			2.27741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99463073	Eh
Final Single Point Energy	-1962.01371716
CPCM Dielectric	-0.02816374	Eh
Nuclear Repulsion	2103.63658539	Eh
Dispersion correction	-0.019086430	Eh

Report data

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