Mecarbam_CONF463_octanol

Title:	Mecarbam_CONF463_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382395
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_CONF463_octanol
S	-0.240465	1.006707	-1.058911
S	-2.876354	1.348654	1.103675
P	-1.818072	0.163714	0.014728
O	-2.580571	-0.617736	-1.155179
O	-1.062177	-1.017454	0.786327
O	3.729935	-0.810549	-0.488693
O	0.883919	0.989276	2.444690
O	2.785686	1.118314	-1.093561
N	2.187591	0.051757	0.860597
C	0.573791	1.902581	0.299650
C	1.237414	0.970756	1.287531
C	-3.777955	-0.116963	-1.782656
C	-1.596743	-1.612977	1.987488
C	2.526936	-1.049313	1.762689
C	2.894246	0.195499	-0.323655
C	-3.501890	1.018365	-2.736622
C	-2.838152	-2.431137	1.729661
C	4.598282	-0.775884	-1.635492
C	5.526341	-1.958348	-1.536129
H	-0.170719	2.483753	0.842931
H	1.269496	2.599385	-0.161087
H	-4.492877	0.180685	-1.013157
H	-4.191679	-0.975436	-2.309424
H	-1.786825	-0.830577	2.724681
H	-0.788533	-2.239030	2.362897
H	2.444979	-2.001961	1.245017
H	1.832058	-1.057035	2.593921
H	3.533676	-0.940293	2.163671
H	-4.429255	1.284265	-3.245776
H	-2.773343	0.737660	-3.497664
H	-3.144550	1.910804	-2.221686
H	-3.122448	-2.940189	2.651664
H	-2.669027	-3.191960	0.967253
H	-3.683220	-1.811869	1.426136
H	5.160129	0.159812	-1.641080
H	3.998798	-0.820794	-2.546558
H	4.982638	-2.903293	-1.541200
H	6.194929	-1.955008	-2.397200
H	6.142237	-1.913279	-0.637552

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	2.086188
S1	C10	1.819695
S2	P3	1.926097
P3	O4	1.600235
P3	O5	1.600594
O4	C12	1.441607
O5	C13	1.443328
O6	C18	1.438880
O6	C15	1.318236
O7	C11	1.210090
O8	C15	1.206701
N9	C11	1.389125
N9	C15	1.386534
N9	C14	1.463311
C10	H20	1.089592
C10	H21	1.087115
C10	C11	1.511490
C12	H22	1.091713
C12	C16	1.508387
C12	H23	1.088865
C13	C17	1.508959
C13	H25	1.089072
C13	H24	1.091666
C14	H28	1.089127
C14	H27	1.083449
C14	H26	1.087308
C16	H31	1.090550
C16	H29	1.090847
C16	H30	1.090303
C17	H32	1.090893
C17	H33	1.090285
C17	H34	1.090761
C18	H35	1.091435
C18	C19	1.506449
C18	H36	1.091531
C19	H39	1.090321
C19	H38	1.090167
C19	H37	1.090211

Solvation input


CPCM Dielectric	-0.02744711Eh
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	-1961.99541260	Eh
Nuclear Repulsion	2137.23079693	Eh
Electronic Energy	-4099.22620953	Eh
One Electron Energy	-6952.96848424	Eh
Two Electron Energy	2853.74227471	Eh
Potential Energy	-3918.35959581	Eh
Kinetic Energy	1956.36418321	Eh
Virial Ratio	2.00287842
Dispersion correction	-0.020094439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46297	-4.32975	1.13321
y	-14.39140	12.45938	-1.93202
z	-4.31130	3.33273	-0.97858
μ [Debye]			6.21285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9954126	Eh
Final Single Point Energy	-1962.01550704
CPCM Dielectric	-0.02744711	Eh
Nuclear Repulsion	2137.23079693	Eh
Dispersion correction	-0.020094439	Eh

Report data

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