Mecarbam_CONF452_gas

Title:	Mecarbam_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382513
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_CONF452_gas
S	0.107316	-0.510077	-1.580214
S	-0.842659	-0.348782	1.721017
P	-1.376972	-0.563443	-0.117232
O	-2.456555	0.491815	-0.650689
O	-1.969834	-1.996829	-0.514838
O	3.635496	-0.025499	0.596611
O	0.254262	2.872570	0.038808
O	3.014081	0.434771	-1.503263
N	1.955875	1.403909	0.291280
C	0.405389	1.281079	-1.686859
C	0.872678	1.935037	-0.399765
C	-3.015790	1.542379	0.154814
C	-2.273823	-3.022935	0.437082
C	2.119263	1.761679	1.697647
C	2.882161	0.571897	-0.315657
C	-4.220674	1.071587	0.934185
C	-3.638674	-2.840532	1.058499
C	4.617648	-0.954196	0.126461
C	4.009298	-2.299188	-0.206203
H	-0.511830	1.784444	-1.983827
H	1.134268	1.395574	-2.486132
H	-3.287453	2.322465	-0.555707
H	-2.254316	1.948543	0.821368
H	-1.501714	-3.053931	1.208941
H	-2.224463	-3.952568	-0.129132
H	3.096261	2.207247	1.874379
H	1.998126	0.885602	2.329753
H	1.356910	2.485669	1.957261
H	-3.934926	0.358165	1.705979
H	-4.964120	0.610839	0.284217
H	-4.687842	1.923315	1.429774
H	-3.668730	-1.954860	1.691579
H	-3.871078	-3.702133	1.685292
H	-4.415726	-2.756322	0.299558
H	5.323249	-1.042035	0.951580
H	5.148421	-0.539632	-0.731742
H	3.484488	-2.717735	0.652063
H	3.313631	-2.231497	-1.040443
H	4.801132	-2.994606	-0.486270

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	1.818917
S1	P3	2.084772
S2	P3	1.926325
P3	O5	1.601303
P3	O4	1.601139
O4	C12	1.437102
O5	C13	1.432290
O6	C15	1.325379
O6	C18	1.431133
O7	C11	1.205717
O8	C15	1.202753
N9	C15	1.385143
N9	C14	1.460330
N9	C11	1.390308
C10	C11	1.517442
C10	H21	1.087755
C10	H20	1.087592
C12	H22	1.089576
C12	H23	1.090461
C12	C16	1.510235
C13	C17	1.510711
C13	H24	1.092190
C13	H25	1.089611
C14	H26	1.088251
C14	H28	1.082933
C14	H27	1.087080
C16	H30	1.089706
C16	H29	1.089169
C16	H31	1.090548
C17	H32	1.089086
C17	H33	1.090522
C17	H34	1.089446
C18	C19	1.513195
C18	H35	1.089224
C18	H36	1.090915
C19	H37	1.089600
C19	H39	1.090433
C19	H38	1.088343

Total SCF energy

	Value	Units
Total Energy	-1961.97110769	Eh
Nuclear Repulsion	2176.44541161	Eh
Electronic Energy	-4138.41651930	Eh
One Electron Energy	-7030.63388570	Eh
Two Electron Energy	2892.21736640	Eh
Potential Energy	-3918.38973578	Eh
Kinetic Energy	1956.41862808	Eh
Virial Ratio	2.00283808
Dispersion correction	-0.021602824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89671	4.98174	0.08502
y	-6.95595	6.25051	-0.70544
z	8.76873	-8.36725	0.40148
μ [Debye]			2.07442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97110769	Eh
Final Single Point Energy	-1961.99271052
Nuclear Repulsion	2176.44541161	Eh
Dispersion correction	-0.021602824	Eh

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