Mecarbam_CONF903_octanol

Title:	Mecarbam_CONF903_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382347
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_CONF903_octanol
S	-1.282965	1.470125	0.888312
S	-4.128960	0.030811	0.198657
P	-2.230827	-0.108624	-0.080873
O	-1.696413	-0.128307	-1.584097
O	-1.490464	-1.449044	0.376480
O	4.106252	-0.571262	-0.575059
O	0.807031	0.087602	2.374823
O	2.769716	1.172774	-0.984587
N	2.422616	-0.203356	0.830766
C	0.442065	1.260836	0.345970
C	1.224048	0.349637	1.271756
C	-2.344853	0.585940	-2.653038
C	-1.720609	-2.009219	1.684919
C	3.050303	-1.231713	1.663572
C	3.080739	0.216461	-0.317768
C	-2.134641	2.079603	-2.589203
C	-2.654657	-3.189980	1.597648
C	4.934855	-0.268674	-1.712057
C	5.912201	0.848898	-1.435696
H	0.878593	2.261395	0.367901
H	0.459420	0.937978	-0.690593
H	-3.409291	0.342185	-2.655577
H	-1.906688	0.173245	-3.560415
H	-2.111094	-1.251435	2.368481
H	-0.743131	-2.311629	2.057313
H	3.114342	-2.176239	1.127281
H	2.449285	-1.385303	2.550849
H	4.045667	-0.924581	1.978113
H	-1.077372	2.339307	-2.523438
H	-2.658970	2.535963	-1.749918
H	-2.529105	2.524302	-3.503974
H	-3.647023	-2.894171	1.258097
H	-2.757284	-3.638861	2.586464
H	-2.268575	-3.955114	0.923279
H	4.312248	-0.055564	-2.581932
H	5.465260	-1.200068	-1.902902
H	5.420024	1.809160	-1.286495
H	6.528504	0.631658	-0.562799
H	6.578534	0.949855	-2.293636

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	1.820348
S1	P3	2.080916
S2	P3	1.923665
P3	O4	1.595515
P3	O5	1.598135
O4	C12	1.439881
O5	C13	1.441796
O6	C18	1.439065
O6	C15	1.318478
O7	C11	1.208024
O8	C15	1.206614
N9	C14	1.464607
N9	C15	1.388705
N9	C11	1.391704
C10	H21	1.085818
C10	H20	1.091859
C10	C11	1.516199
C12	C16	1.509733
C12	H23	1.088870
C12	H22	1.091994
C13	C17	1.508064
C13	H25	1.088849
C13	H24	1.092690
C14	H26	1.088043
C14	H27	1.082623
C14	H28	1.088125
C16	H30	1.089764
C16	H29	1.090683
C16	H31	1.090947
C17	H33	1.090772
C17	H32	1.089765
C17	H34	1.090533
C18	H36	1.088690
C18	H35	1.090751
C18	C19	1.510148
C19	H39	1.090987
C19	H37	1.089313
C19	H38	1.090400

Solvation input


CPCM Dielectric	-0.02804671Eh
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	-1961.99569216	Eh
Nuclear Repulsion	2094.16618063	Eh
Electronic Energy	-4056.16187279	Eh
One Electron Energy	-6866.25388227	Eh
Two Electron Energy	2810.09200948	Eh
Potential Energy	-3918.34144360	Eh
Kinetic Energy	1956.34575144	Eh
Virial Ratio	2.00288801
Dispersion correction	-0.019529502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.53167	-14.33424	3.19743
y	-5.25043	4.47197	-0.77847
z	-7.75994	6.47820	-1.28174
μ [Debye]			8.97670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99569216	Eh
Final Single Point Energy	-1962.01522166
CPCM Dielectric	-0.02804671	Eh
Nuclear Repulsion	2094.16618063	Eh
Dispersion correction	-0.019529502	Eh

Report data

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