Mecarbam_CONF228_octanol

Title:	Mecarbam_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382428
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_CONF228_octanol
S	-1.340999	0.080669	-1.660096
S	-0.606101	-1.240998	1.384455
P	-1.956421	-0.421540	0.285596
O	-2.566647	0.880110	0.965416
O	-3.288012	-1.254238	-0.030016
O	4.240602	0.211006	0.291620
O	0.175532	2.037948	-0.116161
O	3.120869	-0.292851	-1.573067
N	2.213487	1.088950	0.029769
C	0.460286	0.102923	-1.462225
C	0.925257	1.164366	-0.482633
C	-3.582469	1.697538	0.344590
C	-3.229898	-2.588418	-0.572599
C	2.552333	1.935899	1.175244
C	3.196434	0.271638	-0.508998
C	-3.298114	3.145286	0.649501
C	-3.421752	-3.618788	0.512049
C	5.360106	-0.591317	-0.125627
C	6.396300	-0.520004	0.965427
H	0.847329	0.313496	-2.461119
H	0.794015	-0.893400	-1.185852
H	-4.548795	1.389977	0.746043
H	-3.604500	1.539061	-0.736514
H	-2.286060	-2.747588	-1.101324
H	-4.028656	-2.641273	-1.312339
H	3.367283	2.614314	0.930469
H	2.830451	1.328753	2.033623
H	1.687794	2.528893	1.446203
H	-2.359743	3.471202	0.201556
H	-3.257537	3.331223	1.723137
H	-4.098435	3.759886	0.235860
H	-2.601040	-3.603892	1.229077
H	-3.457100	-4.611245	0.061048
H	-4.357684	-3.462280	1.049688
H	5.754833	-0.207118	-1.068127
H	5.031002	-1.619632	-0.285509
H	6.749134	0.499517	1.123010
H	6.013838	-0.907731	1.910025
H	7.254145	-1.128442	0.678995

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	2.101589
S1	C10	1.812257
S2	P3	1.924153
P3	O4	1.590228
P3	O5	1.601915
O4	C12	1.444129
O5	C13	1.441461
O6	C15	1.317176
O6	C18	1.439134
O7	C11	1.208112
O8	C15	1.206897
N9	C15	1.387247
N9	C11	1.388445
N9	C14	1.464327
C10	H21	1.086470
C10	C11	1.517386
C10	H20	1.091757
C12	C16	1.506586
C12	H22	1.090662
C12	H23	1.092880
C13	H24	1.093488
C13	H25	1.089965
C13	C17	1.508288
C14	H26	1.088258
C14	H27	1.087562
C14	H28	1.082815
C16	H30	1.090373
C16	H29	1.089686
C16	H31	1.090571
C17	H33	1.090698
C17	H32	1.089917
C17	H34	1.090651
C18	H36	1.091468
C18	C19	1.506381
C18	H35	1.091661
C19	H39	1.090017
C19	H38	1.090355
C19	H37	1.090297

Solvation input


CPCM Dielectric	-0.02835876Eh
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	-1961.99614976	Eh
Nuclear Repulsion	2090.97838135	Eh
Electronic Energy	-4052.97453111	Eh
One Electron Energy	-6860.93228780	Eh
Two Electron Energy	2807.95775669	Eh
Potential Energy	-3918.33886579	Eh
Kinetic Energy	1956.34271603	Eh
Virial Ratio	2.00288980
Dispersion correction	-0.018560668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94400	-6.08244	0.86156
y	-0.60997	0.38700	-0.22297
z	4.41155	-5.02609	-0.61454
μ [Debye]			2.74897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99614976	Eh
Final Single Point Energy	-1962.01471043
CPCM Dielectric	-0.02835876	Eh
Nuclear Repulsion	2090.97838135	Eh
Dispersion correction	-0.018560668	Eh

Report data

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