Mecarbam_CONF383_octanol

Title:	Mecarbam_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382408
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_CONF383_octanol
S	-1.261858	-0.257256	-1.716109
S	-0.882234	-0.935168	1.597504
P	-2.107482	-0.424594	0.198329
O	-2.961995	0.899357	0.419718
O	-3.343159	-1.403966	-0.084037
O	4.306536	0.383638	0.353831
O	0.186409	1.917291	-0.439364
O	3.158147	-0.680349	-1.237207
N	2.208592	1.026532	-0.015743
C	0.508299	-0.255676	-1.341904
C	0.940638	0.985048	-0.583774
C	-2.646492	1.935760	1.370594
C	-3.117684	-2.795867	-0.381609
C	2.495466	2.099659	0.938734
C	3.229153	0.156916	-0.370725
C	-2.903096	3.278396	0.736125
C	-4.429072	-3.528615	-0.273716
C	5.482004	-0.396945	0.064611
C	6.571694	0.059939	0.999183
H	0.993820	-0.291916	-2.318876
H	0.770665	-1.169649	-0.814597
H	-1.611651	1.850122	1.703665
H	-3.286320	1.784681	2.241518
H	-2.388430	-3.208379	0.319820
H	-2.703072	-2.884551	-1.388110
H	1.585308	2.652213	1.136729
H	3.236864	2.793603	0.544468
H	2.850246	1.685743	1.880243
H	-2.252795	3.450956	-0.121536
H	-2.704361	4.060264	1.470041
H	-3.939989	3.381815	0.414045
H	-5.168771	-3.140948	-0.974686
H	-4.838637	-3.474927	0.735149
H	-4.264760	-4.580206	-0.511431
H	5.771879	-0.245545	-0.976748
H	5.261148	-1.455908	0.208885
H	7.475064	-0.514568	0.793385
H	6.810279	1.114625	0.858643
H	6.305357	-0.102776	2.043871

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	2.099561
S1	C10	1.809278
S2	P3	1.928629
P3	O4	1.591242
P3	O5	1.601811
O4	C12	1.441471
O5	C13	1.441103
O6	C15	1.318005
O6	C18	1.440376
O7	C11	1.207805
O8	C15	1.206999
N9	C15	1.387007
N9	C11	1.389995
N9	C14	1.464556
C10	H21	1.087306
C10	H20	1.091567
C10	C11	1.516929
C12	C16	1.507006
C12	H22	1.090489
C12	H23	1.091198
C13	C17	1.506087
C13	H25	1.092159
C13	H24	1.092694
C14	H27	1.089346
C14	H28	1.087950
C14	H26	1.083008
C16	H30	1.090617
C16	H29	1.090069
C16	H31	1.090678
C17	H33	1.090153
C17	H32	1.090321
C17	H34	1.090573
C18	C19	1.506517
C18	H36	1.091327
C18	H35	1.091503
C19	H38	1.090430
C19	H39	1.090314
C19	H37	1.090178

Solvation input


CPCM Dielectric	-0.02591848Eh
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	-1961.99622712	Eh
Nuclear Repulsion	2076.22902512	Eh
Electronic Energy	-4038.22525223	Eh
One Electron Energy	-6831.14154998	Eh
Two Electron Energy	2792.91629775	Eh
Potential Energy	-3918.33302543	Eh
Kinetic Energy	1956.33679831	Eh
Virial Ratio	2.00289287
Dispersion correction	-0.018265402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38744	-7.47118	1.91626
y	1.97821	-1.99015	-0.01194
z	6.19891	-5.81767	0.38125
μ [Debye]			4.96629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99622712	Eh
Final Single Point Energy	-1962.01449252
CPCM Dielectric	-0.02591848	Eh
Nuclear Repulsion	2076.22902512	Eh
Dispersion correction	-0.018265402	Eh

Report data

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