Mecarbam_CONF926_gas

Title:	Mecarbam_CONF926_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382464
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_CONF926_gas
S	0.402994	-1.059462	0.182044
S	-2.467676	-0.758949	2.025385
P	-1.622650	-0.582022	0.309418
O	-1.620890	0.880847	-0.337282
O	-2.197443	-1.501795	-0.870635
O	3.085609	-0.096329	-0.337922
O	0.725607	2.424780	1.565592
O	2.792478	1.065312	-2.226843
N	1.825559	1.780211	-0.298303
C	1.048124	0.100955	1.424876
C	1.200457	1.525124	0.919715
C	-2.761292	1.748409	-0.228946
C	-2.881074	-2.736448	-0.622057
C	1.582984	3.071500	-0.933254
C	2.577850	0.896012	-1.059154
C	-2.314551	3.162127	-0.506124
C	-1.938549	-3.844552	-0.210776
C	3.746060	-1.144146	-1.056424
C	4.077629	-2.237784	-0.069745
H	1.990528	-0.310242	1.779510
H	0.361863	0.135966	2.271539
H	-3.190796	1.665876	0.771831
H	-3.516052	1.426144	-0.950505
H	-3.375729	-2.973904	-1.563294
H	-3.650077	-2.582778	0.138125
H	1.170070	3.751586	-0.198718
H	0.884695	2.966422	-1.762005
H	2.513222	3.486694	-1.312476
H	-3.174040	3.830098	-0.447620
H	-1.883666	3.258385	-1.502473
H	-1.579556	3.490441	0.227277
H	-2.490735	-4.781574	-0.134123
H	-1.488859	-3.645628	0.761961
H	-1.141546	-3.983322	-0.941001
H	4.647664	-0.749649	-1.528810
H	3.091822	-1.515920	-1.847362
H	3.177768	-2.661314	0.377020
H	4.600377	-3.042882	-0.585224
H	4.726906	-1.879215	0.728576

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	1.818624
S1	P3	2.085044
S2	P3	1.920915
P3	O4	1.599440
P3	O5	1.602777
O4	C12	1.436982
O5	C13	1.433007
O6	C18	1.431908
O6	C15	1.327680
O7	C11	1.204998
O8	C15	1.199260
N9	C14	1.459258
N9	C11	1.392620
N9	C15	1.388036
C10	C11	1.518766
C10	H20	1.087646
C10	H21	1.090421
C12	H22	1.092172
C12	C16	1.508312
C12	H23	1.092778
C13	C17	1.511754
C13	H24	1.089493
C13	H25	1.092180
C14	H26	1.082847
C14	H28	1.086986
C14	H27	1.088796
C16	H30	1.089788
C16	H29	1.090105
C16	H31	1.088983
C17	H33	1.089958
C17	H32	1.090319
C17	H34	1.089816
C18	H36	1.091708
C18	H35	1.091635
C18	C19	1.509807
C19	H39	1.089701
C19	H37	1.090287
C19	H38	1.089572

Total SCF energy

	Value	Units
Total Energy	-1961.97151691	Eh
Nuclear Repulsion	2170.62908898	Eh
Electronic Energy	-4132.60060588	Eh
One Electron Energy	-7018.34390237	Eh
Two Electron Energy	2885.74329649	Eh
Potential Energy	-3918.39424424	Eh
Kinetic Energy	1956.42272733	Eh
Virial Ratio	2.00283619
Dispersion correction	-0.021258972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72563	-2.47406	0.25156
y	-2.98295	2.14151	-0.84144
z	-6.11769	5.54769	-0.56999
μ [Debye]			2.66125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97151691	Eh
Final Single Point Energy	-1961.99277588
Nuclear Repulsion	2170.62908898	Eh
Dispersion correction	-0.021258972	Eh

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