Mecarbam_CONF450_gas

Title:	Mecarbam_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382515
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_CONF450_gas
S	0.108024	-0.478045	-1.588243
S	-0.819835	-0.323513	1.719580
P	-1.365563	-0.537045	-0.115654
O	-2.447765	0.516118	-0.646329
O	-1.960926	-1.971085	-0.509066
O	3.592998	-0.054758	0.602111
O	0.260356	2.898683	0.044172
O	3.016000	0.448156	-1.500648
N	1.962060	1.428878	0.290161
C	0.411238	1.313203	-1.687092
C	0.878384	1.962345	-0.397181
C	-3.032827	1.541712	0.172446
C	-2.205433	-3.017256	0.439035
C	2.134720	1.789766	1.694236
C	2.872192	0.576043	-0.313537
C	-4.232495	1.033685	0.936337
C	-3.548843	-2.872864	1.114732
C	4.538605	-1.022646	0.136447
C	3.872941	-2.336733	-0.210514
H	-0.504588	1.819201	-1.983458
H	1.141741	1.428428	-2.484825
H	-3.315669	2.327496	-0.527207
H	-2.282978	1.951434	0.850060
H	-1.404237	-3.041294	1.180788
H	-2.157379	-3.937960	-0.141778
H	3.126302	2.202818	1.868308
H	1.983515	0.923107	2.332717
H	1.397384	2.541651	1.946817
H	-3.937294	0.312323	1.697221
H	-4.962739	0.569437	0.273949
H	-4.719736	1.866868	1.443991
H	-3.738782	-3.747313	1.738045
H	-4.355851	-2.796185	0.386740
H	-3.573131	-1.995959	1.760177
H	5.230588	-1.146846	0.968398
H	5.096703	-0.627448	-0.713626
H	3.191273	-2.233165	-1.052617
H	4.634780	-3.067423	-0.484092
H	3.318408	-2.733370	0.639559

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	1.819417
S1	P3	2.084096
S2	P3	1.926525
P3	O5	1.601781
P3	O4	1.600603
O4	C12	1.436848
O5	C13	1.432883
O6	C15	1.325097
O6	C18	1.431022
O7	C11	1.205604
O8	C15	1.202609
N9	C15	1.385684
N9	C14	1.459958
N9	C11	1.389741
C10	C11	1.517722
C10	H21	1.087791
C10	H20	1.087476
C12	H22	1.089482
C12	H23	1.090553
C12	C16	1.510240
C13	C17	1.510684
C13	H24	1.092104
C13	H25	1.089655
C14	H26	1.088186
C14	H28	1.082955
C14	H27	1.087023
C16	H30	1.089743
C16	H29	1.089243
C16	H31	1.090555
C17	H34	1.089106
C17	H32	1.090531
C17	H33	1.089548
C18	C19	1.513379
C18	H35	1.089224
C18	H36	1.090999
C19	H39	1.089703
C19	H38	1.090482
C19	H37	1.088363

Total SCF energy

	Value	Units
Total Energy	-1961.97090359	Eh
Nuclear Repulsion	2180.23387380	Eh
Electronic Energy	-4142.20477739	Eh
One Electron Energy	-7038.20486045	Eh
Two Electron Energy	2896.00008305	Eh
Potential Energy	-3918.39132982	Eh
Kinetic Energy	1956.42042623	Eh
Virial Ratio	2.00283706
Dispersion correction	-0.021684147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05971	5.12552	0.06581
y	-7.46255	6.71352	-0.74903
z	8.90178	-8.48948	0.41230
μ [Debye]			2.17968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97090359	Eh
Final Single Point Energy	-1961.99258774
Nuclear Repulsion	2180.2338738	Eh
Dispersion correction	-0.021684147	Eh

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