Mecarbam_CONF596_octanol

Title:	Mecarbam_CONF596_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382384
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_CONF596_octanol
S	0.271265	-1.218243	0.812245
S	-2.710345	0.072296	1.880140
P	-1.605531	-0.412864	0.378017
O	-1.220345	0.764272	-0.631871
O	-2.183164	-1.517467	-0.623422
O	3.546515	0.670220	-1.233317
O	0.559539	2.371518	1.633345
O	3.213660	-0.472391	0.658862
N	2.010726	1.431253	0.182203
C	0.865783	0.062676	1.960920
C	1.148720	1.378727	1.270264
C	-2.063175	1.919379	-0.832508
C	-2.872710	-2.699942	-0.169945
C	1.953325	2.607193	-0.686236
C	2.951001	0.445592	-0.078596
C	-3.320475	1.589977	-1.599042
C	-3.985462	-3.008511	-1.137208
C	4.567599	-0.248412	-1.661768
C	3.988154	-1.496634	-2.282612
H	1.739213	-0.347348	2.461696
H	0.102489	0.246560	2.716309
H	-1.439543	2.618807	-1.387582
H	-2.295431	2.370494	0.134147
H	-3.269533	-2.540381	0.835024
H	-2.150428	-3.516597	-0.122305
H	2.901691	3.141394	-0.689363
H	1.190342	3.282719	-0.319274
H	1.696276	2.320092	-1.703687
H	-3.096791	1.110969	-2.552492
H	-3.859566	2.515123	-1.807821
H	-3.989723	0.943237	-1.030404
H	-4.489372	-3.922626	-0.821923
H	-3.609926	-3.166750	-2.148562
H	-4.725454	-2.207888	-1.159537
H	5.233468	-0.482679	-0.830340
H	5.139261	0.315463	-2.396903
H	3.436541	-2.102326	-1.564437
H	3.328307	-1.256754	-3.116783
H	4.804786	-2.106490	-2.671536

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	C10	1.820346
S1	P3	2.087954
S2	P3	1.926751
P3	O5	1.598965
P3	O4	1.598090
O4	C12	1.443915
O5	C13	1.441999
O6	C15	1.318513
O6	C18	1.438773
O7	C11	1.210205
O8	C15	1.206452
N9	C15	1.386961
N9	C11	1.389133
N9	C14	1.462982
C10	H20	1.087095
C10	C11	1.512960
C10	H21	1.089515
C12	H23	1.091728
C12	H22	1.089139
C12	C16	1.508935
C13	H25	1.091277
C13	H24	1.092195
C13	C17	1.506330
C14	H27	1.083116
C14	H26	1.088475
C14	H28	1.087983
C16	H31	1.090649
C16	H29	1.090206
C16	H30	1.090918
C17	H33	1.090369
C17	H34	1.090451
C17	H32	1.090383
C18	H36	1.088658
C18	C19	1.509722
C18	H35	1.090658
C19	H37	1.089456
C19	H38	1.090313
C19	H39	1.090905

Solvation input


CPCM Dielectric	-0.02693664Eh
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	-1961.99517260	Eh
Nuclear Repulsion	2146.25765420	Eh
Electronic Energy	-4108.25282680	Eh
One Electron Energy	-6970.91690853	Eh
Two Electron Energy	2862.66408173	Eh
Potential Energy	-3918.34864572	Eh
Kinetic Energy	1956.35347312	Eh
Virial Ratio	2.00288378
Dispersion correction	-0.020340524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48185	2.43719	0.95535
y	-2.35941	1.98181	-0.37760
z	-18.36365	16.02981	-2.33384
μ [Debye]			6.48137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9951726	Eh
Final Single Point Energy	-1962.01551312
CPCM Dielectric	-0.02693664	Eh
Nuclear Repulsion	2146.2576542	Eh
Dispersion correction	-0.020340524	Eh

Report data

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