Mecarbam_CONF726_octanol

Title:	Mecarbam_CONF726_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382369
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_CONF726_octanol
S	-1.347154	0.468662	2.139061
S	-3.484792	-0.953030	0.137765
P	-1.696492	-0.254036	0.212340
O	-1.309258	0.909414	-0.811779
O	-0.465332	-1.201487	-0.154440
O	2.636866	-0.366524	-1.187988
O	0.538852	2.773415	1.188560
O	2.731041	-0.644245	1.029248
N	1.774854	1.233340	0.097782
C	0.471982	0.628885	2.160007
C	0.947133	1.635041	1.130130
C	-2.149053	2.074318	-0.959103
C	-0.402689	-2.571657	0.293491
C	1.944056	2.135326	-1.042639
C	2.409151	-0.006453	0.057131
C	-2.908546	2.011627	-2.259648
C	-0.537752	-3.494686	-0.889237
C	3.404428	-1.560056	-1.427314
C	4.888225	-1.320286	-1.279611
H	0.911820	-0.356837	2.109948
H	0.698510	1.034675	3.148575
H	-1.478572	2.932283	-0.935669
H	-2.831531	2.170409	-0.111048
H	-1.177835	-2.772149	1.036552
H	0.563024	-2.689732	0.784014
H	2.983608	2.153930	-1.359483
H	1.670657	3.140555	-0.744795
H	1.315924	1.835922	-1.880478
H	-2.232623	1.933791	-3.111724
H	-3.490681	2.926288	-2.378908
H	-3.598136	1.168087	-2.281454
H	-0.426755	-4.527424	-0.557152
H	0.232667	-3.298787	-1.636272
H	-1.515350	-3.395531	-1.361499
H	3.158225	-1.831112	-2.452467
H	3.059811	-2.364464	-0.776296
H	5.230480	-0.521306	-1.938072
H	5.170449	-1.074487	-0.256218
H	5.420572	-2.230525	-1.558736

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	1.826298
S1	P3	2.087243
S2	P3	1.921502
P3	O5	1.596229
P3	O4	1.597619
O4	C12	1.443593
O5	C13	1.442890
O6	C15	1.315989
O6	C18	1.439079
O7	C11	1.210786
O8	C15	1.206401
N9	C15	1.393224
N9	C11	1.382833
N9	C14	1.463820
C10	C11	1.516168
C10	H21	1.092359
C10	H20	1.080561
C12	H22	1.089127
C12	H23	1.092798
C12	C16	1.507374
C13	H24	1.092331
C13	C17	1.506343
C13	H25	1.089567
C14	H26	1.086924
C14	H27	1.083487
C14	H28	1.089113
C16	H29	1.090396
C16	H30	1.090738
C16	H31	1.089757
C17	H32	1.090481
C17	H34	1.090211
C17	H33	1.090863
C18	C19	1.510285
C18	H35	1.088589
C18	H36	1.090714
C19	H38	1.089679
C19	H37	1.090449
C19	H39	1.090797

Solvation input


CPCM Dielectric	-0.02808707Eh
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	-1961.99427021	Eh
Nuclear Repulsion	2196.22828455	Eh
Electronic Energy	-4158.22255476	Eh
One Electron Energy	-7069.99532043	Eh
Two Electron Energy	2911.77276567	Eh
Potential Energy	-3918.33404234	Eh
Kinetic Energy	1956.33977213	Eh
Virial Ratio	2.00289035
Dispersion correction	-0.023300276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86237	-12.52423	2.33814
y	-5.46482	4.70123	-0.76358
z	-16.32049	14.87592	-1.44457
μ [Debye]			7.25047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99427021	Eh
Final Single Point Energy	-1962.01757049
CPCM Dielectric	-0.02808707	Eh
Nuclear Repulsion	2196.22828455	Eh
Dispersion correction	-0.023300276	Eh

Report data

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