Mecarbam_CONF463_gas

Title:	Mecarbam_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382511
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_CONF463_gas
S	-0.218879	0.908632	-1.052963
S	-2.917073	1.294491	1.021542
P	-1.839606	0.094020	-0.024067
O	-2.581005	-0.671369	-1.224254
O	-1.136971	-1.107042	0.770797
O	3.779433	-0.784897	-0.480848
O	0.841275	0.869616	2.462045
O	2.797207	1.138088	-1.051159
N	2.229148	0.032091	0.889504
C	0.540837	1.819113	0.327819
C	1.218261	0.897463	1.318866
C	-3.745767	-0.132693	-1.862392
C	-1.656159	-1.587321	2.020171
C	2.609823	-1.056392	1.785292
C	2.921718	0.210672	-0.295884
C	-3.432119	1.045610	-2.756468
C	-2.928520	-2.385243	1.847726
C	4.594403	-0.729269	-1.654997
C	5.527935	-1.915176	-1.615975
H	-0.234278	2.361526	0.868978
H	1.222861	2.534234	-0.123847
H	-4.480553	0.146803	-1.103991
H	-4.153154	-0.961977	-2.439475
H	-1.809551	-0.745021	2.697336
H	-0.857949	-2.206118	2.429284
H	2.523790	-2.014897	1.279277
H	1.943506	-1.047643	2.639021
H	3.629791	-0.936493	2.146624
H	-4.335510	1.344996	-3.288549
H	-2.672244	0.796747	-3.496635
H	-3.087369	1.904313	-2.180999
H	-3.218148	-2.819491	2.805060
H	-2.797259	-3.197396	1.133560
H	-3.750940	-1.753734	1.512180
H	5.152341	0.209010	-1.676154
H	3.960636	-0.754445	-2.543665
H	4.980813	-2.857231	-1.603944
H	6.159979	-1.907932	-2.503500
H	6.179050	-1.884369	-0.742896

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	1.820083
S1	P3	2.085420
S2	P3	1.922333
P3	O4	1.604974
P3	O5	1.602515
O4	C12	1.433200
O5	C13	1.435674
O6	C18	1.430348
O6	C15	1.327043
O7	C11	1.204057
O8	C15	1.202516
N9	C11	1.398254
N9	C15	1.384445
N9	C14	1.460187
C10	H21	1.086534
C10	C11	1.513445
C10	H20	1.089894
C12	H22	1.092337
C12	C16	1.512000
C12	H23	1.089358
C13	C17	1.511727
C13	H25	1.089689
C13	H24	1.091582
C14	H28	1.088702
C14	H27	1.083009
C14	H26	1.087283
C16	H31	1.089673
C16	H29	1.090347
C16	H30	1.089582
C17	H32	1.090387
C17	H33	1.089429
C17	H34	1.089848
C18	H36	1.091799
C18	H35	1.091838
C18	C19	1.509762
C19	H38	1.089602
C19	H37	1.089475
C19	H39	1.089572

Total SCF energy

	Value	Units
Total Energy	-1961.97354572	Eh
Nuclear Repulsion	2135.35173333	Eh
Electronic Energy	-4097.32527905	Eh
One Electron Energy	-6948.41579773	Eh
Two Electron Energy	2851.09051868	Eh
Potential Energy	-3918.39593373	Eh
Kinetic Energy	1956.42238801	Eh
Virial Ratio	2.00283740
Dispersion correction	-0.019863847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60777	-4.66943	0.93834
y	-13.37298	12.05961	-1.31337
z	-4.08704	3.40635	-0.68069
μ [Debye]			4.45270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97354572	Eh
Final Single Point Energy	-1961.99340957
Nuclear Repulsion	2135.35173333	Eh
Dispersion correction	-0.019863847	Eh

Report data

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