Mecarbam_CONF397_gas

Title:	Mecarbam_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382524
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_CONF397_gas
S	-0.473395	0.526023	-1.423843
S	-1.113836	-0.063973	1.904731
P	-1.818986	0.167679	0.128031
O	-2.774497	1.438390	-0.076237
O	-2.672079	-1.047404	-0.458116
O	3.288510	0.804936	0.464629
O	0.642514	-2.783252	-0.015143
O	2.570737	0.316845	-1.598474
N	1.914792	-0.928380	0.219042
C	0.234926	-1.134277	-1.643444
C	0.954066	-1.696804	-0.432826
C	-2.792625	2.556735	0.817052
C	-3.258982	-2.091833	0.333701
C	2.260993	-1.285745	1.591881
C	2.588800	0.100682	-0.414988
C	-1.628017	3.489025	0.573754
C	-3.028568	-3.414807	-0.355675
C	4.097387	1.871875	-0.036242
C	5.427292	1.379527	-0.563717
H	0.900049	-1.043714	-2.499508
H	-0.558111	-1.834054	-1.897375
H	-2.798372	2.206100	1.851315
H	-3.741639	3.055578	0.622226
H	-4.324526	-1.874089	0.431170
H	-2.819423	-2.093575	1.333228
H	2.084644	-0.445483	2.257578
H	3.301330	-1.598634	1.666382
H	1.629279	-2.108722	1.902439
H	-0.680425	3.010161	0.821896
H	-1.728203	4.373996	1.202703
H	-1.591531	3.816850	-0.464971
H	-1.964690	-3.640202	-0.421664
H	-3.456944	-3.426233	-1.357655
H	-3.504580	-4.209763	0.219192
H	4.242041	2.525817	0.822810
H	3.554641	2.430154	-0.799909
H	5.303673	0.754192	-1.446043
H	6.043734	2.233527	-0.845758
H	5.969423	0.814816	0.194601

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	1.818389
S1	P3	2.085027
S2	P3	1.925503
P3	O4	1.602945
P3	O5	1.596171
O4	C12	1.431429
O5	C13	1.436058
O6	C15	1.326384
O6	C18	1.429515
O7	C11	1.204945
O8	C15	1.203201
N9	C15	1.383925
N9	C14	1.460223
N9	C11	1.392265
C10	H20	1.087858
C10	C11	1.516310
C10	H21	1.087693
C12	H23	1.089692
C12	H22	1.092098
C12	C16	1.511513
C13	C17	1.509500
C13	H25	1.091911
C13	H24	1.091923
C14	H27	1.088922
C14	H26	1.086412
C14	H28	1.082959
C16	H31	1.089839
C16	H30	1.090315
C16	H29	1.090328
C17	H34	1.090419
C17	H32	1.089492
C17	H33	1.089771
C18	C19	1.513038
C18	H35	1.089282
C18	H36	1.090613
C19	H39	1.089886
C19	H37	1.088497
C19	H38	1.090350

Total SCF energy

	Value	Units
Total Energy	-1961.97201721	Eh
Nuclear Repulsion	2165.67925856	Eh
Electronic Energy	-4127.65127578	Eh
One Electron Energy	-7009.15003650	Eh
Two Electron Energy	2881.49876073	Eh
Potential Energy	-3918.39045610	Eh
Kinetic Energy	1956.41843889	Eh
Virial Ratio	2.00283865
Dispersion correction	-0.020781830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15747	-6.81995	0.33752
y	3.28704	-2.50346	0.78358
z	3.35037	-3.08490	0.26547
μ [Debye]			2.27116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97201721	Eh
Final Single Point Energy	-1961.99279904
Nuclear Repulsion	2165.67925856	Eh
Dispersion correction	-0.020781830	Eh

Report data

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