Mecarbam_CONF294_octanol

Title:	Mecarbam_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382420
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_CONF294_octanol
S	-1.329836	0.214957	-1.518216
S	-0.831681	0.322394	1.837167
P	-2.128986	0.136005	0.423219
O	-3.316216	1.204761	0.365632
O	-3.064677	-1.152500	0.455134
O	4.190460	-0.090606	0.657810
O	0.408497	-1.991698	-0.785247
O	3.002467	1.083856	-0.828001
N	2.268423	-0.955417	-0.053250
C	0.443695	0.349701	-1.180308
C	1.025049	-0.958582	-0.674835
C	-3.031881	2.613505	0.302309
C	-2.602014	-2.449697	0.884305
C	2.688066	-2.171136	0.646936
C	3.151318	0.111328	-0.128883
C	-4.342352	3.355680	0.281557
C	-2.844930	-3.466355	-0.200974
C	5.261683	0.869154	0.632962
C	6.197699	0.634302	-0.528010
H	0.620304	1.180471	-0.503700
H	0.892505	0.610302	-2.141236
H	-2.449123	2.827984	-0.597343
H	-2.433756	2.902883	1.169428
H	-3.161206	-2.696155	1.787321
H	-1.546030	-2.412868	1.155816
H	2.925131	-1.952419	1.685120
H	3.552948	-2.622867	0.164391
H	1.876723	-2.887842	0.630563
H	-4.143639	4.426266	0.229050
H	-4.924732	3.167965	1.183845
H	-4.944373	3.084959	-0.586176
H	-2.541779	-4.449508	0.161322
H	-2.265939	-3.246970	-1.097676
H	-3.899651	-3.523391	-0.470918
H	5.777213	0.716300	1.579421
H	4.860057	1.882960	0.631927
H	5.714399	0.798508	-1.490616
H	7.033584	1.331094	-0.454788
H	6.606098	-0.376424	-0.510365

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	2.100963
S1	C10	1.810456
S2	P3	1.927950
P3	O5	1.592728
P3	O4	1.598459
O4	C12	1.438546
O5	C13	1.442555
O6	C15	1.318893
O6	C18	1.438498
O7	C11	1.208162
O8	C15	1.206952
N9	C15	1.386784
N9	C11	1.390092
N9	C14	1.464354
C10	H20	1.085895
C10	H21	1.092120
C10	C11	1.518249
C12	H23	1.092423
C12	H22	1.093152
C12	C16	1.506183
C13	H25	1.090952
C13	H24	1.090356
C13	C17	1.506795
C14	H27	1.088546
C14	H26	1.087135
C14	H28	1.082688
C16	H29	1.090137
C16	H31	1.090266
C16	H30	1.090196
C17	H32	1.090756
C17	H34	1.090211
C17	H33	1.089695
C18	H35	1.088540
C18	H36	1.090462
C18	C19	1.509681
C19	H37	1.089565
C19	H38	1.090681
C19	H39	1.090261

Solvation input


CPCM Dielectric	-0.02536538Eh
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	-1961.99551207	Eh
Nuclear Repulsion	2089.05388771	Eh
Electronic Energy	-4051.04939978	Eh
One Electron Energy	-6856.71527429	Eh
Two Electron Energy	2805.66587451	Eh
Potential Energy	-3918.34928863	Eh
Kinetic Energy	1956.35377656	Eh
Virial Ratio	2.00288380
Dispersion correction	-0.018873825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34411	-7.46685	1.87726
y	-0.14046	0.39920	0.25875
z	0.70845	-0.48669	0.22175
μ [Debye]			4.84958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99551207	Eh
Final Single Point Energy	-1962.01438589
CPCM Dielectric	-0.02536538	Eh
Nuclear Repulsion	2089.05388771	Eh
Dispersion correction	-0.018873825	Eh

Report data

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