Mecarbam_CONF456_gas

Title:	Mecarbam_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382512
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_CONF456_gas
S	-1.152366	-0.418280	-1.748591
S	-1.024131	-0.647943	1.649553
P	-2.114364	-0.288651	0.100958
O	-2.851961	1.118174	0.027783
O	-3.364916	-1.278887	-0.103265
O	4.215787	0.345183	0.779639
O	0.241433	1.862851	-0.579712
O	3.229351	-0.769974	-0.891083
N	2.153787	0.948678	0.189011
C	0.579093	-0.404301	-1.221749
C	0.961915	0.902711	-0.546354
C	-3.336205	1.775726	1.208548
C	-3.162528	-2.694305	-0.056564
C	2.306220	2.047349	1.139226
C	3.208835	0.087590	-0.046420
C	-2.366588	2.839635	1.665199
C	-4.504146	-3.376734	-0.166983
C	5.408374	-0.433173	0.632934
C	6.298140	0.086117	-0.475085
H	1.155098	-0.555549	-2.134578
H	0.773240	-1.256169	-0.574428
H	-3.520682	1.053278	2.007716
H	-4.295879	2.209518	0.926884
H	-2.665105	-2.962080	0.879338
H	-2.506524	-2.994984	-0.879450
H	1.335991	2.500668	1.303141
H	2.984741	2.812784	0.764910
H	2.679410	1.673070	2.087718
H	-2.148582	3.543123	0.862797
H	-1.430385	2.394524	1.997963
H	-2.798934	3.392926	2.499797
H	-4.364752	-4.457489	-0.138150
H	-5.004431	-3.127737	-1.102095
H	-5.158445	-3.100778	0.659135
H	5.157080	-1.482550	0.474677
H	5.905582	-0.346317	1.598110
H	5.836581	-0.034602	-1.453430
H	6.541482	1.138190	-0.328308
H	7.234169	-0.473225	-0.478736

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	2.088798
S1	C10	1.809892
S2	P3	1.927653
P3	O4	1.590145
P3	O5	1.608153
O4	C12	1.435644
O5	C13	1.430577
O6	C15	1.327660
O6	C18	1.431651
O7	C11	1.200865
O8	C15	1.203866
N9	C15	1.382037
N9	C11	1.401226
N9	C14	1.460555
C10	H21	1.087381
C10	H20	1.089915
C10	C11	1.520195
C12	C16	1.510162
C12	H22	1.092992
C12	H23	1.090176
C13	H24	1.093181
C13	H25	1.094482
C13	C17	1.509252
C14	H27	1.089217
C14	H28	1.085814
C14	H26	1.083379
C16	H30	1.088729
C16	H31	1.090691
C16	H29	1.089161
C17	H32	1.090089
C17	H33	1.089366
C17	H34	1.089371
C18	C19	1.512961
C18	H36	1.089185
C18	H35	1.090590
C19	H38	1.089778
C19	H39	1.090425
C19	H37	1.088471

Total SCF energy

	Value	Units
Total Energy	-1961.97283884	Eh
Nuclear Repulsion	2096.78622444	Eh
Electronic Energy	-4058.75906328	Eh
One Electron Energy	-6871.55421554	Eh
Two Electron Energy	2812.79515225	Eh
Potential Energy	-3918.38679569	Eh
Kinetic Energy	1956.41395685	Eh
Virial Ratio	2.00284136
Dispersion correction	-0.018912288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94296	-7.01147	0.93150
y	0.21670	-0.38635	-0.16965
z	6.96286	-6.42013	0.54273
μ [Debye]			2.77397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97283884	Eh
Final Single Point Energy	-1961.99175113
Nuclear Repulsion	2096.78622444	Eh
Dispersion correction	-0.018912288	Eh

Report data

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