Mecarbam_CONF237_gas

Title:	Mecarbam_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382541
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_CONF237_gas
S	-1.288619	0.319408	-1.825661
S	-0.615952	-1.050248	1.225594
P	-1.973584	-0.565745	-0.054842
O	-3.129359	0.411464	0.464264
O	-2.853864	-1.763089	-0.640834
O	4.191675	0.203874	0.428191
O	0.223072	2.188958	-0.164260
O	3.151049	-0.195663	-1.509345
N	2.180948	1.108671	0.117560
C	0.497626	0.266011	-1.542480
C	0.936180	1.278091	-0.494102
C	-2.850180	1.639196	1.153635
C	-3.236436	-2.882477	0.168374
C	2.438792	1.852571	1.347619
C	3.176617	0.312106	-0.419023
C	-3.154751	2.826837	0.271895
C	-4.238663	-2.530014	1.245386
C	5.311408	-0.579563	0.004321
C	6.359488	-0.495560	1.087175
H	0.946405	0.503084	-2.508061
H	0.799746	-0.746611	-1.293380
H	-1.813512	1.659488	1.495082
H	-3.486646	1.635024	2.039401
H	-2.342146	-3.331760	0.606859
H	-3.661279	-3.596514	-0.536012
H	1.555590	2.429376	1.591403
H	3.275556	2.538164	1.226991
H	2.650620	1.171059	2.167931
H	-2.493306	2.856067	-0.591519
H	-3.005276	3.745973	0.839127
H	-4.188155	2.809969	-0.073656
H	-5.107070	-2.019543	0.831231
H	-3.799687	-1.897097	2.015552
H	-4.582348	-3.445568	1.728058
H	5.694371	-0.199863	-0.945052
H	4.995503	-1.612134	-0.158473
H	7.224071	-1.093934	0.801394
H	6.697976	0.528958	1.238531
H	5.987088	-0.878834	2.036604

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	2.094868
S1	C10	1.809341
S2	P3	1.928062
P3	O4	1.600070
P3	O5	1.597471
O4	C12	1.435444
O5	C13	1.433251
O6	C18	1.430818
O6	C15	1.326585
O7	C11	1.202912
O8	C15	1.203032
N9	C15	1.383399
N9	C11	1.397240
N9	C14	1.460451
C10	C11	1.521753
C10	H20	1.090850
C10	H21	1.085694
C12	H22	1.091640
C12	H23	1.090728
C12	C16	1.510205
C13	H25	1.089266
C13	H24	1.092648
C13	C17	1.512826
C14	H27	1.088468
C14	H28	1.087309
C14	H26	1.082673
C16	H29	1.088048
C16	H31	1.089777
C16	H30	1.090370
C17	H32	1.089144
C17	H33	1.089238
C17	H34	1.090564
C18	C19	1.509338
C18	H36	1.092017
C18	H35	1.091852
C19	H37	1.089599
C19	H39	1.089494
C19	H38	1.089550

Total SCF energy

	Value	Units
Total Energy	-1961.97353273	Eh
Nuclear Repulsion	2104.85783558	Eh
Electronic Energy	-4066.83136831	Eh
One Electron Energy	-6887.65752487	Eh
Two Electron Energy	2820.82615656	Eh
Potential Energy	-3918.39093167	Eh
Kinetic Energy	1956.41739894	Eh
Virial Ratio	2.00283995
Dispersion correction	-0.019518981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76183	-5.84401	0.91781
y	1.02298	-1.13170	-0.10872
z	11.54130	-10.81769	0.72362
μ [Debye]			2.98358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97353273	Eh
Final Single Point Energy	-1961.99305171
Nuclear Repulsion	2104.85783558	Eh
Dispersion correction	-0.019518981	Eh

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