Mecarbam_CONF1031_gas

Title:	Mecarbam_CONF1031_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382566
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_CONF1031_gas
S	0.076836	1.024833	0.802055
S	-2.076559	-0.758338	2.581061
P	-1.658106	-0.117223	0.826888
O	-2.814601	0.740760	0.103593
O	-1.332383	-1.179811	-0.324645
O	3.774461	-0.541516	-0.457522
O	0.067278	0.163630	-2.877169
O	2.789615	1.459628	-0.284107
N	1.866582	-0.212633	-1.559542
C	0.145887	1.521479	-0.952521
C	0.684020	0.456836	-1.886210
C	-3.731096	1.549660	0.847821
C	-2.308576	-2.148690	-0.729713
C	2.142627	-1.479198	-2.228613
C	2.812460	0.334755	-0.710933
C	-3.088882	2.791057	1.426570
C	-1.699193	-2.999872	-1.816951
C	4.810176	-0.132054	0.443908
C	4.375134	-0.222048	1.890172
H	0.755798	2.421824	-0.976724
H	-0.850728	1.777971	-1.305606
H	-4.182959	0.949232	1.640664
H	-4.511941	1.813710	0.135010
H	-3.201973	-1.639326	-1.096956
H	-2.593526	-2.754240	0.134595
H	1.305659	-1.717051	-2.873434
H	2.265305	-2.276951	-1.500098
H	3.039496	-1.417582	-2.842026
H	-2.363269	2.545754	2.201037
H	-3.858877	3.415854	1.880203
H	-2.588244	3.381178	0.659189
H	-0.815354	-3.526696	-1.458100
H	-1.418904	-2.393303	-2.677059
H	-2.423244	-3.744626	-2.146717
H	5.147196	0.875490	0.196591
H	5.628523	-0.821862	0.242408
H	5.222406	0.011875	2.535548
H	3.578294	0.482994	2.118498
H	4.033793	-1.226264	2.139704

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	1.824818
S1	P3	2.077242
S2	P3	1.913963
P3	O4	1.611450
P3	O5	1.600380
O4	C12	1.431139
O5	C13	1.433792
O6	C18	1.432809
O6	C15	1.325713
O7	C11	1.203470
O8	C15	1.203346
N9	C14	1.458782
N9	C15	1.383639
N9	C11	1.397624
C10	H20	1.087749
C10	C11	1.514869
C10	H21	1.087979
C12	C16	1.512764
C12	H22	1.092380
C12	H23	1.089743
C13	H24	1.092006
C13	H25	1.093122
C13	C17	1.509286
C14	H27	1.087287
C14	H28	1.088323
C14	H26	1.082998
C16	H29	1.089260
C16	H30	1.090434
C16	H31	1.089842
C17	H33	1.089162
C17	H34	1.089795
C17	H32	1.089720
C18	H35	1.090822
C18	C19	1.512957
C18	H36	1.089096
C19	H39	1.089601
C19	H38	1.088196
C19	H37	1.090459

Total SCF energy

	Value	Units
Total Energy	-1961.97470674	Eh
Nuclear Repulsion	2150.60148967	Eh
Electronic Energy	-4112.57619641	Eh
One Electron Energy	-6978.71469958	Eh
Two Electron Energy	2866.13850317	Eh
Potential Energy	-3918.39157503	Eh
Kinetic Energy	1956.41686829	Eh
Virial Ratio	2.00284083
Dispersion correction	-0.020810726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49143	-2.97869	0.51274
y	-3.73835	3.52873	-0.20962
z	-3.88096	3.32436	-0.55660
μ [Debye]			1.99599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97470674	Eh
Final Single Point Energy	-1961.99551746
Nuclear Repulsion	2150.60148967	Eh
Dispersion correction	-0.020810726	Eh

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