Mecarbam_CONF133_gas

Title:	Mecarbam_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382560
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_CONF133_gas
S	-0.368689	0.965371	-1.278866
S	-0.754490	-0.884733	1.593927
P	-1.589704	-0.048129	0.073001
O	-2.615446	1.134938	0.418842
O	-2.431941	-1.008201	-0.885851
O	3.420700	0.469755	0.528022
O	0.763930	-2.597722	-1.378451
O	2.639088	0.959719	-1.510900
N	2.131244	-1.034762	-0.483346
C	0.372910	-0.427894	-2.185291
C	1.111800	-1.444518	-1.336267
C	-2.580188	1.848856	1.659858
C	-2.868214	-2.314391	-0.475728
C	2.569459	-1.965088	0.554190
C	2.719506	0.216590	-0.569144
C	-1.440472	2.841311	1.715827
C	-4.032398	-2.251556	0.485135
C	3.997823	1.771729	0.652714
C	2.979066	2.781982	1.134092
H	1.024445	0.036279	-2.922308
H	-0.413239	-0.968545	-2.706640
H	-2.516912	1.143005	2.490862
H	-3.542843	2.355931	1.717514
H	-2.027569	-2.858474	-0.041698
H	-3.149538	-2.812696	-1.402467
H	3.647232	-2.107611	0.513728
H	2.087073	-2.919293	0.382561
H	2.286224	-1.602292	1.539336
H	-1.505055	3.419806	2.637915
H	-1.475387	3.537388	0.878140
H	-0.473846	2.336209	1.709613
H	-4.859041	-1.672989	0.074191
H	-3.736475	-1.814782	1.438650
H	-4.393298	-3.261278	0.684016
H	4.446152	2.082146	-0.291865
H	4.796156	1.647812	1.383313
H	2.531820	2.469718	2.077733
H	3.467374	3.743247	1.296396
H	2.184516	2.929571	0.403970

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	1.820100
S1	P3	2.084611
S2	P3	1.926319
P3	O4	1.603559
P3	O5	1.597028
O4	C12	1.432146
O5	C13	1.436895
O6	C15	1.326476
O6	C18	1.429600
O7	C11	1.205269
O8	C15	1.202336
N9	C15	1.385386
N9	C14	1.460828
N9	C11	1.390913
C10	H20	1.087726
C10	C11	1.516682
C10	H21	1.087262
C12	H23	1.089566
C12	H22	1.092153
C12	C16	1.512300
C13	H24	1.091372
C13	H25	1.089172
C13	C17	1.510805
C14	H26	1.087908
C14	H28	1.087362
C14	H27	1.082894
C16	H31	1.090657
C16	H29	1.090447
C16	H30	1.089707
C17	H33	1.089740
C17	H32	1.089474
C17	H34	1.090569
C18	H36	1.089250
C18	C19	1.513341
C18	H35	1.090682
C19	H38	1.090329
C19	H37	1.089952
C19	H39	1.089114

Total SCF energy

	Value	Units
Total Energy	-1961.97128929	Eh
Nuclear Repulsion	2198.29502655	Eh
Electronic Energy	-4160.26631585	Eh
One Electron Energy	-7074.34362193	Eh
Two Electron Energy	2914.07730608	Eh
Potential Energy	-3918.39890913	Eh
Kinetic Energy	1956.42761983	Eh
Virial Ratio	2.00283357
Dispersion correction	-0.021986609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32275	0.47003	0.14728
y	5.98356	-5.33410	0.64946
z	11.44845	-10.74208	0.70637
μ [Debye]			2.46757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97128929	Eh
Final Single Point Energy	-1961.9932759
Nuclear Repulsion	2198.29502655	Eh
Dispersion correction	-0.021986609	Eh

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