Mecarbam_CONF447_gas

Title:	Mecarbam_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382517
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_CONF447_gas
S	-1.142324	-0.416124	-1.742673
S	-1.035674	-0.666753	1.656123
P	-2.115221	-0.296752	0.102136
O	-2.849493	1.112083	0.034139
O	-3.367069	-1.281960	-0.118451
O	4.226247	0.343792	0.790987
O	0.244608	1.858048	-0.551769
O	3.234136	-0.775983	-0.873004
N	2.162123	0.945811	0.206050
C	0.586171	-0.404651	-1.206791
C	0.967427	0.899471	-0.525064
C	-3.338881	1.763553	1.215726
C	-3.170659	-2.698568	-0.084976
C	2.316770	2.043249	1.157369
C	3.216434	0.084175	-0.031009
C	-2.374302	2.829791	1.677687
C	-4.517796	-3.373755	-0.178435
C	5.417484	-0.436613	0.643100
C	6.307678	0.084936	-0.463460
H	1.166435	-0.553984	-2.117158
H	0.776435	-1.258641	-0.561145
H	-3.521266	1.037897	2.012464
H	-4.300067	2.194273	0.934337
H	-2.660035	-2.976126	0.841394
H	-2.528714	-2.996020	-0.920348
H	2.687211	1.667117	2.106314
H	1.347758	2.499766	1.319720
H	2.998557	2.806637	0.784703
H	-2.810650	3.378692	2.513032
H	-2.157508	3.536608	0.877955
H	-1.437000	2.387300	2.010968
H	-4.383339	-4.455429	-0.162728
H	-5.033182	-3.112923	-1.102392
H	-5.156711	-3.102888	0.661686
H	5.164216	-1.484887	0.481406
H	5.914535	-0.353577	1.608680
H	7.244013	-0.473854	-0.467475
H	5.846677	-0.034564	-1.442252
H	6.550368	1.136919	-0.315106

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	2.089042
S1	C10	1.809695
S2	P3	1.928004
P3	O4	1.590156
P3	O5	1.608234
O4	C12	1.435291
O5	C13	1.430551
O6	C15	1.327705
O6	C18	1.431764
O7	C11	1.200854
O8	C15	1.203803
N9	C15	1.382095
N9	C11	1.401418
N9	C14	1.460580
C10	H21	1.087363
C10	H20	1.089851
C10	C11	1.520145
C12	C16	1.510193
C12	H22	1.092992
C12	H23	1.090219
C13	H24	1.093589
C13	H25	1.094723
C13	C17	1.509765
C14	H28	1.089254
C14	H26	1.085909
C14	H27	1.083397
C16	H31	1.088765
C16	H29	1.090639
C16	H30	1.089110
C17	H32	1.090112
C17	H33	1.089657
C17	H34	1.089672
C18	H36	1.089174
C18	H35	1.090490
C18	C19	1.512922
C19	H39	1.089759
C19	H37	1.090406
C19	H38	1.088502

Total SCF energy

	Value	Units
Total Energy	-1961.97291803	Eh
Nuclear Repulsion	2095.65624950	Eh
Electronic Energy	-4057.62916753	Eh
One Electron Energy	-6869.29757319	Eh
Two Electron Energy	2811.66840566	Eh
Potential Energy	-3918.38261835	Eh
Kinetic Energy	1956.40970032	Eh
Virial Ratio	2.00284359
Dispersion correction	-0.018879448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91260	-6.97362	0.93898
y	0.23847	-0.40436	-0.16588
z	6.91723	-6.38610	0.53113
μ [Debye]			2.77428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97291803	Eh
Final Single Point Energy	-1961.99179748
Nuclear Repulsion	2095.6562495	Eh
Dispersion correction	-0.018879448	Eh

Report data

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