Mecarbam_CONF64_gas

Title:	Mecarbam_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382493
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_CONF64_gas
S	-1.332326	0.037017	-1.415424
S	-0.651290	-1.370017	1.600401
P	-1.960163	-0.458902	0.533146
O	-2.557091	0.844855	1.214762
O	-3.311822	-1.265463	0.204268
O	4.371187	0.218278	0.313786
O	0.253189	1.964064	0.085093
O	3.097103	-0.505582	-1.372085
N	2.299884	1.024344	0.153510
C	0.464059	-0.019783	-1.207900
C	0.975636	1.078500	-0.290377
C	-3.050024	2.006399	0.535181
C	-3.270619	-2.620255	-0.245184
C	2.695233	1.944032	1.219147
C	3.247738	0.172128	-0.390125
C	-4.345602	1.769806	-0.208746
C	-4.679586	-3.163008	-0.233271
C	5.451609	-0.606960	-0.134217
C	6.612889	-0.386486	0.804873
H	0.877177	0.086410	-2.210795
H	0.745888	-1.006154	-0.846831
H	-2.277808	2.387619	-0.132978
H	-3.195539	2.739755	1.327459
H	-2.621674	-3.204163	0.412561
H	-2.844862	-2.657423	-1.252304
H	1.833861	2.537659	1.497921
H	3.485125	2.614118	0.885096
H	3.040342	1.395100	2.091890
H	-5.110602	1.345138	0.439651
H	-4.216600	1.109006	-1.065515
H	-4.714021	2.724149	-0.587077
H	-4.676714	-4.197399	-0.576524
H	-5.333484	-2.592333	-0.891992
H	-5.100418	-3.142808	0.771350
H	5.718676	-0.343649	-1.159765
H	5.139613	-1.653267	-0.134856
H	6.944193	0.651420	0.798031
H	6.358771	-0.659896	1.828397
H	7.452501	-1.006807	0.492584

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	2.106428
S1	C10	1.809224
S2	P3	1.918935
P3	O4	1.587673
P3	O5	1.608006
O4	C12	1.433177
O5	C13	1.427994
O6	C15	1.326559
O6	C18	1.431445
O7	C11	1.202968
O8	C15	1.202592
N9	C15	1.385727
N9	C11	1.397713
N9	C14	1.462091
C10	H20	1.089836
C10	H21	1.087532
C10	C11	1.519798
C12	H22	1.089992
C12	H23	1.089353
C12	C16	1.512589
C13	C17	1.509937
C13	H25	1.094048
C13	H24	1.093026
C14	H28	1.087247
C14	H26	1.082622
C14	H27	1.088363
C16	H30	1.089656
C16	H31	1.090705
C16	H29	1.089030
C17	H34	1.089390
C17	H33	1.089571
C17	H32	1.089860
C18	H36	1.091833
C18	C19	1.509659
C18	H35	1.091974
C19	H39	1.089620
C19	H38	1.089463
C19	H37	1.089522

Total SCF energy

	Value	Units
Total Energy	-1961.97402753	Eh
Nuclear Repulsion	2084.46276684	Eh
Electronic Energy	-4046.43679438	Eh
One Electron Energy	-6846.84764828	Eh
Two Electron Energy	2800.41085390	Eh
Potential Energy	-3918.37136905	Eh
Kinetic Energy	1956.39734152	Eh
Virial Ratio	2.00285049
Dispersion correction	-0.018449873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.89464	-2.98611	0.90852
y	-0.95697	1.14759	0.19062
z	-0.60974	0.13445	-0.47529
μ [Debye]			2.65085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97402753	Eh
Final Single Point Energy	-1961.99247741
Nuclear Repulsion	2084.46276684	Eh
Dispersion correction	-0.018449873	Eh

Report data

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