Mecarbam_CONF305_octanol

Title:	Mecarbam_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382416
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_CONF305_octanol
S	-1.293520	-0.064710	-1.569968
S	-0.598905	-1.180791	1.566742
P	-1.935026	-0.450182	0.393043
O	-2.575548	0.884639	0.973112
O	-3.252357	-1.322623	0.126994
O	4.311276	0.271555	0.334353
O	0.206534	1.992838	-0.140360
O	3.164862	-0.388280	-1.463463
N	2.251896	1.071494	0.064147
C	0.505009	-0.026581	-1.354024
C	0.961376	1.102597	-0.449943
C	-3.607989	1.622620	0.284367
C	-3.176326	-2.673317	-0.364131
C	2.583183	1.992990	1.152491
C	3.247391	0.249654	-0.442352
C	-3.329344	3.096145	0.420455
C	-4.454492	-3.381119	0.001925
C	5.453773	-0.502022	-0.075149
C	6.532345	-0.297836	0.955860
H	0.898982	0.109880	-2.361918
H	0.838142	-0.998721	-1.000669
H	-4.563579	1.354197	0.736259
H	-3.650487	1.344670	-0.771853
H	-2.313844	-3.179428	0.076962
H	-3.035365	-2.648164	-1.446619
H	3.355382	2.695856	0.848315
H	2.916941	1.444598	2.029239
H	1.698620	2.555791	1.422881
H	-2.391594	3.369072	-0.062224
H	-3.289078	3.403703	1.465248
H	-4.130084	3.656687	-0.061817
H	-5.325553	-2.882768	-0.423784
H	-4.581023	-3.442555	1.082972
H	-4.426174	-4.397284	-0.391121
H	5.785375	-0.170100	-1.060266
H	5.173948	-1.554250	-0.144893
H	6.221239	-0.646194	1.940097
H	7.412779	-0.869580	0.663478
H	6.826490	0.748374	1.032015

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	2.100840
S1	C10	1.811848
S2	P3	1.922649
P3	O4	1.590124
P3	O5	1.602278
O4	C12	1.443925
O5	C13	1.439222
O6	C15	1.317422
O6	C18	1.439240
O7	C11	1.207542
O8	C15	1.206830
N9	C15	1.386713
N9	C11	1.389496
N9	C14	1.464035
C10	H20	1.090728
C10	H21	1.086689
C10	C11	1.516798
C12	C16	1.505802
C12	H22	1.090601
C12	H23	1.093006
C13	C17	1.506217
C13	H25	1.091917
C13	H24	1.092971
C14	H26	1.087582
C14	H27	1.086653
C14	H28	1.082731
C16	H30	1.089865
C16	H29	1.089423
C16	H31	1.089944
C17	H33	1.090159
C17	H32	1.090105
C17	H34	1.089898
C18	H36	1.091032
C18	C19	1.505984
C18	H35	1.091141
C19	H38	1.089744
C19	H37	1.089432
C19	H39	1.089438

Solvation input


CPCM Dielectric	-0.02866789Eh
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	-1961.99745672	Eh
Nuclear Repulsion	2079.36438559	Eh
Electronic Energy	-4041.36184231	Eh
One Electron Energy	-6837.64303154	Eh
Two Electron Energy	2796.28118923	Eh
Potential Energy	-3918.36060443	Eh
Kinetic Energy	1956.36314772	Eh
Virial Ratio	2.00287999
Dispersion correction	-0.018179556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99570	-4.14066	0.85504
y	0.46110	-0.67630	-0.21520
z	2.16080	-2.87612	-0.71531
μ [Debye]			2.88590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99745672	Eh
Final Single Point Energy	-1962.01563627
CPCM Dielectric	-0.02866789	Eh
Nuclear Repulsion	2079.36438559	Eh
Dispersion correction	-0.018179556	Eh

Report data

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