Mecarbam_CONF597_octanol

Title:	Mecarbam_CONF597_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382383
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_CONF597_octanol
S	0.276467	-1.203129	0.799342
S	-2.704531	0.089025	1.870484
P	-1.605947	-0.408124	0.367808
O	-1.233647	0.759494	-0.657226
O	-2.181672	-1.526101	-0.618914
O	3.527227	0.653364	-1.245685
O	0.563094	2.382629	1.630234
O	3.239035	-0.447473	0.678609
N	2.021595	1.442663	0.185976
C	0.866048	0.072409	1.955433
C	1.153389	1.389887	1.268329
C	-2.073428	1.916827	-0.855676
C	-2.869892	-2.706541	-0.157557
C	1.967800	2.614908	-0.687490
C	2.958364	0.453140	-0.073433
C	-3.341556	1.588028	-1.603279
C	-3.954362	-3.045646	-1.146779
C	4.549099	-0.263514	-1.675464
C	3.969461	-1.526134	-2.266292
H	1.737297	-0.340374	2.457447
H	0.099742	0.254868	2.707832
H	-1.454003	2.608612	-1.424044
H	-2.291773	2.375817	0.110082
H	-3.292632	-2.529596	0.833869
H	-2.141324	-3.515128	-0.075917
H	1.669720	2.330990	-1.694587
H	2.930467	3.120538	-0.724387
H	1.237758	3.314169	-0.298767
H	-3.132698	1.099647	-2.555051
H	-3.876822	2.514783	-1.813686
H	-4.007396	0.950464	-1.020839
H	-4.462383	-3.954223	-0.822190
H	-3.550404	-3.227447	-2.142948
H	-4.697306	-2.250078	-1.209480
H	5.230579	-0.479308	-0.851617
H	5.103641	0.292755	-2.429411
H	3.434375	-2.123854	-1.529305
H	3.294416	-1.304897	-3.093406
H	4.784443	-2.135819	-2.658721

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	1.819656
S1	P3	2.088477
S2	P3	1.926676
P3	O5	1.598422
P3	O4	1.597696
O4	C12	1.443618
O5	C13	1.442198
O6	C15	1.318283
O6	C18	1.438610
O7	C11	1.210355
O8	C15	1.206419
N9	C15	1.387078
N9	C11	1.388544
N9	C14	1.462872
C10	H20	1.086960
C10	C11	1.513415
C10	H21	1.089321
C12	H23	1.091345
C12	H22	1.088713
C12	C16	1.508366
C13	H25	1.091462
C13	H24	1.092220
C13	C17	1.506528
C14	H28	1.083066
C14	H27	1.088003
C14	H26	1.087982
C16	H31	1.090444
C16	H29	1.089958
C16	H30	1.090713
C17	H33	1.090223
C17	H34	1.090333
C17	H32	1.090392
C18	H36	1.088755
C18	C19	1.509724
C18	H35	1.090736
C19	H37	1.089374
C19	H38	1.090298
C19	H39	1.090831

Solvation input


CPCM Dielectric	-0.02695017Eh
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	-1961.99531133	Eh
Nuclear Repulsion	2145.04749540	Eh
Electronic Energy	-4107.04280672	Eh
One Electron Energy	-6968.48661635	Eh
Two Electron Energy	2861.44380963	Eh
Potential Energy	-3918.35186610	Eh
Kinetic Energy	1956.35655478	Eh
Virial Ratio	2.00288227
Dispersion correction	-0.020281939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52883	2.45861	0.92978
y	-2.59281	2.18916	-0.40365
z	-18.32191	15.98077	-2.34114
μ [Debye]			6.48450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99531133	Eh
Final Single Point Energy	-1962.01559326
CPCM Dielectric	-0.02695017	Eh
Nuclear Repulsion	2145.0474954	Eh
Dispersion correction	-0.020281939	Eh

Report data

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