Mecarbam_CONF906_gas

Title:	Mecarbam_CONF906_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382468
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_CONF906_gas
S	0.095270	0.446083	1.779832
S	-2.635344	-1.435292	1.976280
P	-1.706768	-0.134693	0.918235
O	-2.399340	1.278812	0.657885
O	-1.364334	-0.604729	-0.588166
O	3.260188	-0.741844	-0.916735
O	0.078224	2.369814	-1.441768
O	2.984832	0.722001	0.748408
N	1.613395	0.747345	-1.100992
C	0.521287	1.944136	0.830251
C	0.723836	1.728304	-0.654010
C	-3.672187	1.386148	0.000389
C	-1.250167	-1.984830	-0.945976
C	1.496684	0.314397	-2.489964
C	2.652191	0.274874	-0.316166
C	-3.512161	1.752221	-1.457574
C	-0.019716	-2.658525	-0.379462
C	4.365614	-1.334523	-0.225901
C	4.864395	-2.484708	-1.066681
H	1.418674	2.327721	1.310913
H	-0.272419	2.678147	0.938358
H	-4.210121	2.166193	0.538894
H	-4.237992	0.458429	0.123621
H	-1.225265	-1.987294	-2.035851
H	-2.149316	-2.516208	-0.626345
H	2.360223	0.622442	-3.077690
H	0.611930	0.769198	-2.918635
H	1.399008	-0.766790	-2.549575
H	-2.901831	2.646427	-1.574226
H	-4.494436	1.950384	-1.887770
H	-3.047936	0.950834	-2.028468
H	-0.054419	-2.705077	0.708343
H	0.898717	-2.154090	-0.675193
H	0.026765	-3.682920	-0.750839
H	4.043204	-1.677667	0.758834
H	5.148223	-0.588130	-0.074661
H	5.708304	-2.958669	-0.566220
H	4.093355	-3.241855	-1.207393
H	5.202828	-2.150724	-2.047008

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	1.824105
S1	P3	2.080142
S2	P3	1.916578
P3	O5	1.614757
P3	O4	1.595442
O4	C12	1.436649
O5	C13	1.430294
O6	C18	1.431952
O6	C15	1.328179
O7	C11	1.203708
O8	C15	1.201620
N9	C11	1.397637
N9	C14	1.459558
N9	C15	1.385019
C10	C11	1.513486
C10	H20	1.087877
C10	H21	1.086475
C12	H23	1.093611
C12	H22	1.089877
C12	C16	1.511712
C13	H24	1.090162
C13	H25	1.092243
C13	C17	1.512882
C14	H27	1.083232
C14	H26	1.089042
C14	H28	1.087226
C16	H31	1.087955
C16	H30	1.090505
C16	H29	1.088905
C17	H32	1.089354
C17	H34	1.090627
C17	H33	1.088775
C18	H36	1.091995
C18	H35	1.091512
C18	C19	1.509510
C19	H39	1.089552
C19	H38	1.089759
C19	H37	1.089625

Total SCF energy

	Value	Units
Total Energy	-1961.97133260	Eh
Nuclear Repulsion	2187.53463933	Eh
Electronic Energy	-4149.50597193	Eh
One Electron Energy	-7052.29325505	Eh
Two Electron Energy	2902.78728312	Eh
Potential Energy	-3918.37898854	Eh
Kinetic Energy	1956.40765594	Eh
Virial Ratio	2.00284382
Dispersion correction	-0.023011135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.81089	-7.81943	0.99147
y	-9.06658	8.48329	-0.58329
z	-18.07756	16.54883	-1.52873
μ [Debye]			4.86291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9713326	Eh
Final Single Point Energy	-1961.99434374
Nuclear Repulsion	2187.53463933	Eh
Dispersion correction	-0.023011135	Eh

Report data

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