Mecarbam_CONF94_gas

Title:	Mecarbam_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382460
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_CONF94_gas
S	-1.357950	-0.421724	-1.661736
S	-0.844574	-1.646954	1.464958
P	-2.011345	-0.642233	0.323295
O	-2.318303	0.810454	0.895292
O	-3.485612	-1.223442	0.058829
O	4.221907	0.345920	0.292990
O	0.112563	1.872889	-0.598355
O	3.098554	-0.704647	-1.327601
N	2.126549	0.988330	-0.109257
C	0.430619	-0.348538	-1.390808
C	0.857993	0.934423	-0.696551
C	-3.074114	1.802523	0.190697
C	-3.784392	-2.621217	0.152169
C	2.391990	2.081595	0.823843
C	3.150509	0.123330	-0.456983
C	-2.918173	3.113667	0.920679
C	-3.255944	-3.420571	-1.017657
C	5.378835	-0.453198	0.024806
C	6.439869	-0.067418	1.026923
H	0.880219	-0.417516	-2.381331
H	0.738727	-1.233387	-0.837764
H	-4.122965	1.497614	0.154370
H	-2.705322	1.890265	-0.833388
H	-4.872039	-2.670736	0.195448
H	-3.390468	-3.013181	1.092557
H	3.092601	2.802164	0.404562
H	2.795139	1.693929	1.755152
H	1.459769	2.591479	1.033359
H	-1.875665	3.426748	0.933301
H	-3.277345	3.045575	1.947106
H	-3.497722	3.884212	0.412131
H	-3.603612	-3.020156	-1.969041
H	-3.607114	-4.449559	-0.935436
H	-2.167062	-3.441001	-1.030436
H	5.718987	-0.275945	-0.997786
H	5.125665	-1.511736	0.107560
H	6.705457	0.986143	0.946560
H	6.115910	-0.263923	2.048355
H	7.340094	-0.653287	0.843903

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	2.101404
S1	C10	1.810452
S2	P3	1.916824
P3	O4	1.591133
P3	O5	1.606614
O4	C12	1.432447
O5	C13	1.432395
O6	C15	1.326612
O6	C18	1.431431
O7	C11	1.202509
O8	C15	1.202589
N9	C15	1.384786
N9	C11	1.398948
N9	C14	1.461630
C10	H21	1.088001
C10	H20	1.089970
C10	C11	1.520076
C12	H23	1.091996
C12	H22	1.092876
C12	C16	1.508738
C13	H25	1.092310
C13	H24	1.089634
C13	C17	1.512189
C14	H26	1.088978
C14	H27	1.086347
C14	H28	1.083012
C16	H31	1.090063
C16	H30	1.089584
C16	H29	1.088578
C17	H34	1.089149
C17	H32	1.089191
C17	H33	1.090366
C18	C19	1.509589
C18	H36	1.091534
C18	H35	1.092161
C19	H37	1.089489
C19	H38	1.089443
C19	H39	1.089561

Total SCF energy

	Value	Units
Total Energy	-1961.97436493	Eh
Nuclear Repulsion	2093.83124653	Eh
Electronic Energy	-4055.80561146	Eh
One Electron Energy	-6865.61502814	Eh
Two Electron Energy	2809.80941668	Eh
Potential Energy	-3918.38126752	Eh
Kinetic Energy	1956.40690259	Eh
Virial Ratio	2.00284576
Dispersion correction	-0.018870207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47213	-7.69012	0.78200
y	3.64946	-3.36507	0.28439
z	3.00631	-3.12877	-0.12246
μ [Debye]			2.13784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97436493	Eh
Final Single Point Energy	-1961.99323513
Nuclear Repulsion	2093.83124653	Eh
Dispersion correction	-0.018870207	Eh

Report data

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