Mecarbam_CONF323_octanol

Title:	Mecarbam_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382414
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_CONF323_octanol
S	-1.323309	-0.227760	-1.900747
S	-0.913086	-0.868131	1.426094
P	-2.115472	-0.289165	0.030487
O	-2.735274	1.174348	0.159997
O	-3.448319	-1.162549	-0.147991
O	4.119254	0.219156	0.442423
O	0.157449	1.970735	-0.679131
O	3.072657	-0.740392	-1.279835
N	2.121703	1.013848	-0.131086
C	0.451833	-0.226076	-1.532436
C	0.886810	1.012389	-0.768962
C	-3.221792	1.667333	1.429152
C	-3.497624	-2.575527	0.125219
C	2.393451	2.077003	0.838701
C	3.111146	0.079686	-0.394710
C	-2.243325	2.651090	2.019479
C	-2.788424	-3.409529	-0.913268
C	5.256975	-0.645486	0.267206
C	6.282388	-0.259726	1.301587
H	0.936052	-0.256679	-2.510467
H	0.706132	-1.145734	-1.012916
H	-3.413100	0.843089	2.120881
H	-4.179082	2.142871	1.213990
H	-4.560224	-2.812822	0.149208
H	-3.090355	-2.764130	1.120825
H	2.622432	1.654417	1.814855
H	1.513025	2.699434	0.938792
H	3.219559	2.707098	0.512396
H	-2.044642	3.478538	1.336722
H	-1.298099	2.170705	2.274322
H	-2.665162	3.068367	2.935256
H	-2.977026	-4.462988	-0.701698
H	-1.708435	-3.260661	-0.897310
H	-3.154437	-3.201253	-1.918930
H	5.655101	-0.524948	-0.742224
H	4.946186	-1.684669	0.391600
H	6.614254	0.772070	1.177648
H	5.902917	-0.385851	2.316536
H	7.154237	-0.904604	1.190268

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	2.088291
S1	C10	1.812949
S2	P3	1.930972
P3	O4	1.594615
P3	O5	1.603476
O4	C12	1.445852
O5	C13	1.439994
O6	C15	1.317773
O6	C18	1.439693
O7	C11	1.207669
O8	C15	1.207251
N9	C15	1.386057
N9	C11	1.389910
N9	C14	1.464456
C10	C11	1.518517
C10	H20	1.091764
C10	H21	1.086434
C12	C16	1.507867
C12	H22	1.092916
C12	H23	1.090337
C13	H25	1.092095
C13	H24	1.089038
C13	C17	1.508966
C14	H28	1.089013
C14	H26	1.088066
C14	H27	1.082861
C16	H30	1.090489
C16	H31	1.091198
C16	H29	1.091010
C17	H33	1.090318
C17	H34	1.090275
C17	H32	1.090921
C18	C19	1.506727
C18	H36	1.091771
C18	H35	1.091780
C19	H39	1.090129
C19	H38	1.090884
C19	H37	1.090917

Solvation input


CPCM Dielectric	-0.02838153Eh
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	-1961.99440851	Eh
Nuclear Repulsion	2108.35169482	Eh
Electronic Energy	-4070.34610333	Eh
One Electron Energy	-6895.71740006	Eh
Two Electron Energy	2825.37129673	Eh
Potential Energy	-3918.33872296	Eh
Kinetic Energy	1956.34431444	Eh
Virial Ratio	2.00288809
Dispersion correction	-0.019382429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47640	-10.24789	1.22852
y	-1.22122	0.71890	-0.50232
z	10.94321	-9.90317	1.04004
μ [Debye]			4.28598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99440851	Eh
Final Single Point Energy	-1962.01379094
CPCM Dielectric	-0.02838153	Eh
Nuclear Repulsion	2108.35169482	Eh
Dispersion correction	-0.019382429	Eh

Report data

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