Mecarbam_CONF378_octanol

Title:	Mecarbam_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382409
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_CONF378_octanol
S	-1.034879	0.038212	-1.873930
S	-0.395181	-1.410954	1.169365
P	-1.708969	-0.643163	-0.010163
O	-2.466492	0.568772	0.709234
O	-2.853118	-1.620106	-0.563456
O	4.253842	0.476044	0.651332
O	0.143062	2.070906	-0.119713
O	3.418288	0.135874	-1.395485
N	2.223736	1.269607	0.207455
C	0.730084	0.236335	-1.511495
C	0.997213	1.278866	-0.440780
C	-3.389592	1.429212	0.009726
C	-3.453606	-2.631530	0.268554
C	2.363947	2.046068	1.440401
C	3.321036	0.571650	-0.274288
C	-4.274076	2.099691	1.028961
C	-4.286132	-2.069055	1.395479
C	5.468684	-0.220374	0.322676
C	5.299729	-1.719580	0.395178
H	1.171941	0.546549	-2.460154
H	1.146505	-0.735461	-1.260032
H	-3.994238	0.853661	-0.695273
H	-2.815584	2.163684	-0.557647
H	-2.669451	-3.288190	0.652568
H	-4.071752	-3.214858	-0.412247
H	2.514360	1.390569	2.295817
H	1.457866	2.616171	1.604525
H	3.194452	2.744654	1.366345
H	-3.696532	2.704973	1.728026
H	-4.855828	1.371488	1.594937
H	-4.973484	2.759375	0.514567
H	-3.683020	-1.551617	2.141563
H	-4.788719	-2.894489	1.901297
H	-5.054478	-1.388014	1.028129
H	6.180906	0.122069	1.071223
H	5.832298	0.098970	-0.655038
H	4.936479	-2.030181	1.375258
H	4.618685	-2.099782	-0.365245
H	6.269930	-2.191539	0.235474

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	2.095781
S1	C10	1.812652
S2	P3	1.925313
P3	O4	1.600050
P3	O5	1.603006
O4	C12	1.442838
O5	C13	1.440765
O6	C15	1.317589
O6	C18	1.438351
O7	C11	1.208299
O8	C15	1.206831
N9	C15	1.386826
N9	C11	1.387319
N9	C14	1.463799
C10	C11	1.518110
C10	H20	1.091524
C10	H21	1.086751
C12	H23	1.091259
C12	H22	1.092648
C12	C16	1.506882
C13	H25	1.088975
C13	H24	1.092505
C13	C17	1.509781
C14	H26	1.088136
C14	H27	1.083022
C14	H28	1.087771
C16	H31	1.090392
C16	H29	1.090236
C16	H30	1.090433
C17	H34	1.090467
C17	H32	1.090013
C17	H33	1.090774
C18	H35	1.088508
C18	C19	1.510437
C18	H36	1.090926
C19	H39	1.090661
C19	H37	1.090404
C19	H38	1.089320

Solvation input


CPCM Dielectric	-0.02777713Eh
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	-1961.99413517	Eh
Nuclear Repulsion	2107.06697472	Eh
Electronic Energy	-4069.06110990	Eh
One Electron Energy	-6893.13475594	Eh
Two Electron Energy	2824.07364604	Eh
Potential Energy	-3918.34429131	Eh
Kinetic Energy	1956.35015614	Eh
Virial Ratio	2.00288495
Dispersion correction	-0.019579800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58680	1.87834	0.29154
y	-0.71815	0.70880	-0.00935
z	9.82112	-9.44885	0.37227
μ [Debye]			1.20210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99413517	Eh
Final Single Point Energy	-1962.01371497
CPCM Dielectric	-0.02777713	Eh
Nuclear Repulsion	2107.06697472	Eh
Dispersion correction	-0.019579800	Eh

Report data

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