Mecarbam_CONF590_gas

Title:	Mecarbam_CONF590_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382500
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_CONF590_gas
S	0.242764	-1.151515	0.189728
S	-2.627127	-0.509458	1.940977
P	-1.704412	-0.399805	0.258113
O	-1.485374	1.066313	-0.340664
O	-2.358129	-1.195029	-0.969679
O	3.101356	-0.405412	-0.119142
O	0.803281	2.223398	1.675966
O	3.102443	0.848706	-1.970382
N	1.982078	1.549756	-0.109571
C	0.963921	-0.120419	1.503854
C	1.262143	1.298092	1.054426
C	-2.336710	2.167261	0.014574
C	-3.186782	-2.348649	-0.774722
C	1.868666	2.909001	-0.628793
C	2.753389	0.654201	-0.838745
C	-3.703849	2.061695	-0.621072
C	-2.397130	-3.568688	-0.356402
C	3.817039	-1.450812	-0.788869
C	5.301713	-1.169592	-0.859475
H	1.848411	-0.640181	1.863477
H	0.257800	-0.051319	2.331938
H	-1.804768	3.049851	-0.337927
H	-2.410993	2.232210	1.101559
H	-3.669587	-2.508084	-1.738136
H	-3.961129	-2.121292	-0.038701
H	2.279741	3.625266	0.079028
H	0.824968	3.158305	-0.809678
H	2.409108	2.976124	-1.564794
H	-3.633337	1.941334	-1.701512
H	-4.270336	2.970978	-0.418359
H	-4.269562	1.224780	-0.211561
H	-1.595280	-3.787953	-1.061004
H	-3.059734	-4.433941	-0.321475
H	-1.964443	-3.444313	0.636130
H	3.397757	-1.614925	-1.782099
H	3.620548	-2.339571	-0.189697
H	5.719548	-0.992078	0.131423
H	5.812141	-2.034693	-1.284155
H	5.519120	-0.311339	-1.491940

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	P3	2.088358
S1	C10	1.819383
S2	P3	1.922357
P3	O4	1.598754
P3	O5	1.602249
O4	C12	1.436333
O5	C13	1.433706
O6	C18	1.433038
O6	C15	1.327286
O7	C11	1.205428
O8	C15	1.200114
N9	C14	1.459452
N9	C11	1.391593
N9	C15	1.388753
C10	H21	1.090461
C10	C11	1.517595
C10	H20	1.087108
C12	H22	1.089121
C12	H23	1.091454
C12	C16	1.511377
C13	C17	1.512295
C13	H24	1.089352
C13	H25	1.092260
C14	H26	1.087671
C14	H27	1.088199
C14	H28	1.082904
C16	H29	1.089408
C16	H30	1.090319
C16	H31	1.090026
C17	H34	1.089866
C17	H33	1.090379
C17	H32	1.089727
C18	H36	1.089729
C18	C19	1.512722
C18	H35	1.090521
C19	H39	1.088061
C19	H38	1.090546
C19	H37	1.089943

Total SCF energy

	Value	Units
Total Energy	-1961.97065057	Eh
Nuclear Repulsion	2160.44380340	Eh
Electronic Energy	-4122.41445397	Eh
One Electron Energy	-6998.11137425	Eh
Two Electron Energy	2875.69692028	Eh
Potential Energy	-3918.39057051	Eh
Kinetic Energy	1956.41991994	Eh
Virial Ratio	2.00283719
Dispersion correction	-0.020858164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50664	-2.19826	0.30838
y	-2.38944	1.61645	-0.77299
z	-7.39816	6.85995	-0.53821
μ [Debye]			2.51918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97065057	Eh
Final Single Point Energy	-1961.99150874
Nuclear Repulsion	2160.4438034	Eh
Dispersion correction	-0.020858164	Eh

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