Mecarbam_CONF900_octanol

Title:	Mecarbam_CONF900_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382350
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_CONF900_octanol
S	-1.263942	1.484927	0.904459
S	-4.116014	0.031443	0.258838
P	-2.223212	-0.089812	-0.061120
O	-1.724057	-0.093258	-1.578575
O	-1.458212	-1.427006	0.367072
O	4.126579	-0.583085	-0.580097
O	0.807291	0.040110	2.354144
O	2.742686	1.110723	-1.033262
N	2.424882	-0.235252	0.810596
C	0.450566	1.247073	0.343713
C	1.225262	0.314501	1.254429
C	-2.402688	0.628982	-2.624293
C	-1.690873	-2.027241	1.658515
C	3.050718	-1.268718	1.638643
C	3.077373	0.179585	-0.342159
C	-2.196510	2.122216	-2.552845
C	-2.621883	-3.206490	1.533290
C	4.959062	-0.262843	-1.709779
C	5.903780	0.878490	-1.420360
H	0.907611	2.238366	0.367214
H	0.452006	0.930789	-0.694979
H	-3.465702	0.380317	-2.601781
H	-1.984923	0.226415	-3.545968
H	-2.082590	-1.290181	2.363627
H	-0.713066	-2.339585	2.022056
H	3.121238	-2.207669	1.093642
H	2.443409	-1.432420	2.519896
H	4.042870	-0.961855	1.962831
H	-2.685655	2.567560	-1.686985
H	-2.632682	2.574081	-3.444914
H	-1.138614	2.385757	-2.530772
H	-2.229794	-3.950949	0.839572
H	-3.612986	-2.903781	1.196438
H	-2.728829	-3.683659	2.508362
H	4.340486	-0.063540	-2.585823
H	5.513774	-1.180930	-1.895364
H	5.384171	1.822966	-1.265373
H	6.521138	0.671333	-0.545837
H	6.571094	1.005523	-2.273762

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	1.819491
S1	P3	2.081429
S2	P3	1.923480
P3	O4	1.597447
P3	O5	1.598956
O4	C12	1.440728
O5	C13	1.442996
O6	C18	1.439362
O6	C15	1.318754
O7	C11	1.208041
O8	C15	1.206920
N9	C14	1.464713
N9	C15	1.388048
N9	C11	1.392230
C10	H21	1.085780
C10	H20	1.091835
C10	C11	1.516327
C12	C16	1.509093
C12	H23	1.089070
C12	H22	1.091943
C13	C17	1.507677
C13	H25	1.088957
C13	H24	1.092649
C14	H26	1.087947
C14	H27	1.082695
C14	H28	1.087947
C16	H29	1.089636
C16	H31	1.090452
C16	H30	1.090970
C17	H34	1.090822
C17	H33	1.089673
C17	H32	1.090503
C18	H36	1.088591
C18	H35	1.090785
C18	C19	1.509601
C19	H39	1.090752
C19	H37	1.089059
C19	H38	1.090337

Solvation input


CPCM Dielectric	-0.02780362Eh
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	-1961.99575542	Eh
Nuclear Repulsion	2095.76498008	Eh
Electronic Energy	-4057.76073550	Eh
One Electron Energy	-6869.50523825	Eh
Two Electron Energy	2811.74450275	Eh
Potential Energy	-3918.34082987	Eh
Kinetic Energy	1956.34507445	Eh
Virial Ratio	2.00288839
Dispersion correction	-0.019552822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37156	-14.18880	3.18276
y	-5.15603	4.41350	-0.74253
z	-7.90554	6.63523	-1.27031
μ [Debye]			8.91262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99575542	Eh
Final Single Point Energy	-1962.01530824
CPCM Dielectric	-0.02780362	Eh
Nuclear Repulsion	2095.76498008	Eh
Dispersion correction	-0.019552822	Eh

Report data

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