Mecarbam_CONF183_gas

Title:	Mecarbam_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382550
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_CONF183_gas
S	-1.038790	-0.471667	-1.816146
S	-1.038038	-0.620820	1.579622
P	-2.068106	-0.240768	-0.004612
O	-2.772821	1.181165	-0.096854
O	-3.353415	-1.164333	-0.267022
O	4.282758	0.381332	0.745026
O	0.275865	1.836294	-0.631414
O	3.323735	-0.788546	-0.903245
N	2.270674	1.026475	0.042742
C	0.675269	-0.426626	-1.241682
C	1.041702	0.909024	-0.616513
C	-2.676152	2.169616	0.934427
C	-3.223506	-2.588537	-0.257446
C	2.481596	2.208844	0.875762
C	3.301934	0.113855	-0.108125
C	-3.740851	1.967159	1.987581
C	-4.606425	-3.193408	-0.239963
C	5.459771	-0.430855	0.680842
C	6.410368	0.029088	-0.402311
H	1.278748	-0.626382	-2.126069
H	0.848875	-1.243737	-0.544049
H	-2.796187	3.124623	0.424739
H	-1.680751	2.151411	1.380759
H	-2.654245	-2.900345	0.622844
H	-2.667807	-2.908002	-1.143648
H	3.309463	2.809019	0.503195
H	2.685426	1.922086	1.904417
H	1.582290	2.811185	0.851047
H	-3.586586	1.031756	2.525109
H	-4.738153	1.957337	1.549048
H	-3.699123	2.779627	2.714152
H	-5.152283	-2.906367	0.657962
H	-4.527570	-4.280380	-0.252556
H	-5.187444	-2.888385	-1.109485
H	5.188945	-1.478552	0.546580
H	5.914667	-0.322344	1.664369
H	6.679495	1.077366	-0.275410
H	7.328132	-0.557305	-0.350764
H	5.986227	-0.106730	-1.395496

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	2.096297
S1	C10	1.808324
S2	P3	1.927505
P3	O4	1.589662
P3	O5	1.604322
O4	C12	1.431754
O5	C13	1.430149
O6	C15	1.327187
O6	C18	1.431477
O7	C11	1.202729
O8	C15	1.202921
N9	C15	1.385328
N9	C11	1.399566
N9	C14	1.461645
C10	H21	1.088348
C10	H20	1.089142
C10	C11	1.519563
C12	H23	1.091039
C12	H22	1.089141
C12	C16	1.511194
C13	H25	1.093715
C13	H24	1.093706
C13	C17	1.509516
C14	H26	1.088292
C14	H27	1.087156
C14	H28	1.082671
C16	H31	1.090757
C16	H30	1.089504
C16	H29	1.089822
C17	H33	1.089901
C17	H32	1.089322
C17	H34	1.089353
C18	C19	1.512747
C18	H36	1.089050
C18	H35	1.090432
C19	H37	1.089688
C19	H38	1.090323
C19	H39	1.088466

Total SCF energy

	Value	Units
Total Energy	-1961.97404238	Eh
Nuclear Repulsion	2088.82137349	Eh
Electronic Energy	-4050.79541587	Eh
One Electron Energy	-6855.60360857	Eh
Two Electron Energy	2804.80819271	Eh
Potential Energy	-3918.38734071	Eh
Kinetic Energy	1956.41329833	Eh
Virial Ratio	2.00284232
Dispersion correction	-0.018391299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07883	-4.85225	1.22658
y	-0.44033	0.43850	-0.00183
z	7.52867	-7.04968	0.47899
μ [Debye]			3.34701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97404238	Eh
Final Single Point Energy	-1961.99243368
Nuclear Repulsion	2088.82137349	Eh
Dispersion correction	-0.018391299	Eh

Report data

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