Mecarbam_CONF388_octanol

Title:	Mecarbam_CONF388_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382407
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_CONF388_octanol
S	-1.084227	1.031169	-1.669208
S	-0.784586	0.183424	1.625463
P	-1.961900	0.353099	0.104820
O	-3.123367	1.448452	0.191311
O	-2.809107	-0.951510	-0.266558
O	4.356337	-0.324832	0.333796
O	0.395512	-1.460169	-1.405964
O	3.293899	1.267138	-0.812547
N	2.347363	-0.807843	-0.491895
C	0.672728	0.893682	-1.257071
C	1.115916	-0.546592	-1.080208
C	-4.149932	1.347251	1.201314
C	-2.419569	-2.305921	0.019772
C	2.625841	-2.180089	-0.064337
C	3.338692	0.151944	-0.353410
C	-4.935860	2.632063	1.200723
C	-3.547905	-3.001411	0.737116
C	5.493577	0.535697	0.527460
C	6.534820	-0.252869	1.277968
H	0.888996	1.501803	-0.382584
H	1.186957	1.348274	-2.105454
H	-3.687492	1.175561	2.176573
H	-4.795809	0.496128	0.977021
H	-1.513159	-2.319853	0.627143
H	-2.197911	-2.790225	-0.931450
H	1.739358	-2.784599	-0.210193
H	2.881438	-2.205319	0.992155
H	3.436680	-2.617296	-0.644326
H	-5.723371	2.567283	1.952087
H	-5.410322	2.812626	0.235798
H	-4.307200	3.487685	1.447759
H	-4.463330	-3.004807	0.144555
H	-3.756028	-2.532250	1.699557
H	-3.268738	-4.039242	0.923748
H	5.188478	1.419149	1.091391
H	5.874263	0.862718	-0.441770
H	7.407946	0.379544	1.439082
H	6.173472	-0.575327	2.254808
H	6.858609	-1.130215	0.717503

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	2.092191
S1	C10	1.809876
S2	P3	1.930599
P3	O4	1.598838
P3	O5	1.599277
O4	C12	1.443670
O5	C13	1.438108
O6	C18	1.439212
O6	C15	1.317258
O7	C11	1.208189
O8	C15	1.206843
N9	C14	1.464041
N9	C11	1.389542
N9	C15	1.386760
C10	H20	1.086881
C10	H21	1.091256
C10	C11	1.517262
C12	C16	1.506129
C12	H22	1.092913
C12	H23	1.091730
C13	H24	1.091180
C13	H25	1.090186
C13	C17	1.507127
C14	H27	1.087263
C14	H28	1.088576
C14	H26	1.082847
C16	H31	1.090105
C16	H29	1.090375
C16	H30	1.090320
C17	H34	1.090807
C17	H33	1.090743
C17	H32	1.090478
C18	C19	1.506415
C18	H35	1.091600
C18	H36	1.091454
C19	H37	1.090070
C19	H38	1.090306
C19	H39	1.090274

Solvation input


CPCM Dielectric	-0.02608681Eh
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	-1961.99659101	Eh
Nuclear Repulsion	2073.03720591	Eh
Electronic Energy	-4035.03379692	Eh
One Electron Energy	-6824.80480081	Eh
Two Electron Energy	2789.77100389	Eh
Potential Energy	-3918.34496668	Eh
Kinetic Energy	1956.34837568	Eh
Virial Ratio	2.00288712
Dispersion correction	-0.018410231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91905	-2.84673	1.07232
y	-7.67493	6.74186	-0.93307
z	10.98061	-10.06966	0.91095
μ [Debye]			4.29129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99659101	Eh
Final Single Point Energy	-1962.01500124
CPCM Dielectric	-0.02608681	Eh
Nuclear Repulsion	2073.03720591	Eh
Dispersion correction	-0.018410231	Eh

Report data

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